molstar 3.8.2 → 3.9.0
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/build/viewer/index.html +4 -1
- package/build/viewer/molstar.js +1 -1
- package/lib/apps/viewer/app.d.ts +1 -1
- package/lib/apps/viewer/app.js +1 -1
- package/lib/apps/viewer/index.html +4 -1
- package/lib/cli/cif2bcif/converter.js +1 -1
- package/lib/commonjs/apps/viewer/app.d.ts +1 -1
- package/lib/commonjs/apps/viewer/app.js +2 -1
- package/lib/commonjs/cli/cif2bcif/converter.js +1 -1
- package/lib/commonjs/examples/alpha-orbitals/index.d.ts +1 -1
- package/lib/commonjs/examples/alpha-orbitals/index.js +4 -1
- package/lib/commonjs/examples/basic-wrapper/custom-theme.js +1 -1
- package/lib/commonjs/examples/proteopedia-wrapper/coloring.js +3 -3
- package/lib/commonjs/extensions/alpha-orbitals/density.d.ts +1 -1
- package/lib/commonjs/extensions/alpha-orbitals/density.js +6 -2
- package/lib/commonjs/extensions/alpha-orbitals/orbitals.d.ts +1 -1
- package/lib/commonjs/extensions/alpha-orbitals/orbitals.js +6 -3
- package/lib/commonjs/extensions/anvil/algorithm.js +1 -1
- package/lib/commonjs/extensions/cellpack/color/generate.js +1 -1
- package/lib/commonjs/extensions/cellpack/color/provided.js +1 -1
- package/lib/commonjs/extensions/cellpack/state.js +1 -1
- package/lib/commonjs/extensions/dnatco/confal-pyramids/color.js +1 -1
- package/lib/commonjs/extensions/g3d/model.js +1 -1
- package/lib/commonjs/extensions/model-archive/quality-assessment/color/plddt.js +1 -1
- package/lib/commonjs/extensions/model-archive/quality-assessment/color/qmean.js +1 -1
- package/lib/commonjs/extensions/pdbe/structure-quality-report/color.js +1 -1
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/color.js +4 -4
- package/lib/commonjs/extensions/rcsb/validation-report/color/density-fit.js +1 -1
- package/lib/commonjs/extensions/rcsb/validation-report/color/geometry-quality.js +2 -2
- package/lib/commonjs/extensions/rcsb/validation-report/color/random-coil-index.js +1 -1
- package/lib/commonjs/extensions/rcsb/validation-report/representation.js +2 -2
- package/lib/commonjs/mol-canvas3d/canvas3d.js +4 -0
- package/lib/commonjs/mol-canvas3d/controls/trackball.js +7 -7
- package/lib/commonjs/mol-canvas3d/helper/camera-helper.js +14 -14
- package/lib/commonjs/mol-canvas3d/helper/interaction-events.js +5 -5
- package/lib/commonjs/mol-canvas3d/passes/draw.js +34 -5
- package/lib/commonjs/mol-canvas3d/passes/fxaa.js +5 -0
- package/lib/commonjs/mol-canvas3d/passes/marking.js +5 -0
- package/lib/commonjs/mol-canvas3d/passes/multi-sample.js +9 -0
- package/lib/commonjs/mol-canvas3d/passes/pick.d.ts +18 -5
- package/lib/commonjs/mol-canvas3d/passes/pick.js +125 -24
- package/lib/commonjs/mol-canvas3d/passes/postprocessing.js +5 -0
- package/lib/commonjs/mol-canvas3d/passes/smaa.js +4 -0
- package/lib/commonjs/mol-canvas3d/passes/wboit.js +4 -0
- package/lib/commonjs/mol-data/db/column.js +5 -5
- package/lib/commonjs/mol-data/db/table.js +2 -2
- package/lib/commonjs/mol-data/util/array.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/texture-mesh/color-smoothing.js +13 -0
- package/lib/commonjs/mol-gl/compute/grid3d.d.ts +2 -2
- package/lib/commonjs/mol-gl/compute/grid3d.js +30 -8
- package/lib/commonjs/mol-gl/compute/histogram-pyramid/reduction.d.ts +1 -1
- package/lib/commonjs/mol-gl/compute/histogram-pyramid/reduction.js +6 -1
- package/lib/commonjs/mol-gl/compute/histogram-pyramid/sum.d.ts +1 -1
- package/lib/commonjs/mol-gl/compute/histogram-pyramid/sum.js +6 -1
- package/lib/commonjs/mol-gl/compute/marching-cubes/active-voxels.d.ts +1 -1
- package/lib/commonjs/mol-gl/compute/marching-cubes/active-voxels.js +6 -1
- package/lib/commonjs/mol-gl/compute/marching-cubes/isosurface.d.ts +1 -1
- package/lib/commonjs/mol-gl/compute/marching-cubes/isosurface.js +10 -10
- package/lib/commonjs/mol-gl/renderer.js +77 -32
- package/lib/commonjs/mol-gl/scene.js +2 -0
- package/lib/commonjs/mol-gl/shader/chunks/assign-color-varying.glsl.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/chunks/assign-color-varying.glsl.js +1 -1
- package/lib/commonjs/mol-gl/shader/chunks/assign-material-color.glsl.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/chunks/assign-material-color.glsl.js +1 -1
- package/lib/commonjs/mol-gl/shader/chunks/color-frag-params.glsl.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/chunks/color-frag-params.glsl.js +1 -1
- package/lib/commonjs/mol-gl/shader/chunks/color-vert-params.glsl.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/chunks/color-vert-params.glsl.js +1 -1
- package/lib/commonjs/mol-gl/shader/cylinders.frag.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/cylinders.frag.js +1 -1
- package/lib/commonjs/mol-gl/shader/direct-volume.frag.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/direct-volume.frag.js +1 -1
- package/lib/commonjs/mol-gl/shader/image.frag.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/image.frag.js +1 -1
- package/lib/commonjs/mol-gl/shader/lines.frag.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/lines.frag.js +1 -1
- package/lib/commonjs/mol-gl/shader/mesh.frag.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/mesh.frag.js +1 -1
- package/lib/commonjs/mol-gl/shader/points.frag.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/points.frag.js +1 -1
- package/lib/commonjs/mol-gl/shader/spheres.frag.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/spheres.frag.js +1 -1
- package/lib/commonjs/mol-gl/shader/text.frag.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader/text.frag.js +1 -1
- package/lib/commonjs/mol-gl/shader-code.d.ts +1 -1
- package/lib/commonjs/mol-gl/shader-code.js +41 -9
- package/lib/commonjs/mol-gl/webgl/compat.d.ts +34 -1
- package/lib/commonjs/mol-gl/webgl/compat.js +50 -2
- package/lib/commonjs/mol-gl/webgl/context.d.ts +2 -0
- package/lib/commonjs/mol-gl/webgl/context.js +3 -0
- package/lib/commonjs/mol-gl/webgl/extensions.d.ts +3 -2
- package/lib/commonjs/mol-gl/webgl/extensions.js +6 -1
- package/lib/commonjs/mol-gl/webgl/timer.d.ts +22 -0
- package/lib/commonjs/mol-gl/webgl/timer.js +169 -0
- package/lib/commonjs/mol-io/common/binary-cif/array-encoder.js +18 -18
- package/lib/commonjs/mol-io/common/binary-cif/decoder.js +16 -16
- package/lib/commonjs/mol-io/common/binary-cif/encoding.js +9 -9
- package/lib/commonjs/mol-io/reader/cif/binary/field.js +3 -3
- package/lib/commonjs/mol-io/reader/cif/data-model.js +14 -14
- package/lib/commonjs/mol-io/reader/cif/schema.js +1 -1
- package/lib/commonjs/mol-io/reader/cif/text/parser.js +23 -23
- package/lib/commonjs/mol-io/reader/common/text/column/fixed.js +1 -1
- package/lib/commonjs/mol-io/reader/common/text/column/token.js +1 -1
- package/lib/commonjs/mol-io/reader/common/text/number-parser.js +6 -6
- package/lib/commonjs/mol-io/reader/csv/parser.js +8 -8
- package/lib/commonjs/mol-io/writer/cif/encoder/binary.js +10 -10
- package/lib/commonjs/mol-io/writer/cif/encoder/text.js +7 -7
- package/lib/commonjs/mol-io/writer/cif/encoder.js +8 -8
- package/lib/commonjs/mol-io/writer/mol2/encoder.js +4 -4
- package/lib/commonjs/mol-math/geometry/gaussian-density/gpu.js +13 -2
- package/lib/commonjs/mol-model/sequence/alignment/sequence.js +3 -3
- package/lib/commonjs/mol-model/sequence/sequence.js +9 -9
- package/lib/commonjs/mol-model/structure/export/categories/atom_site_operator_mapping.js +3 -3
- package/lib/commonjs/mol-model/structure/export/categories/secondary-structure.js +2 -2
- package/lib/commonjs/mol-model/structure/export/categories/utils.js +1 -1
- package/lib/commonjs/mol-model/structure/model/model.js +2 -2
- package/lib/commonjs/mol-model/structure/model/properties/custom/indexed.js +6 -6
- package/lib/commonjs/mol-model/structure/model/properties/utils/atomic-ranges.js +1 -1
- package/lib/commonjs/mol-model/structure/model/types.js +116 -116
- package/lib/commonjs/mol-model/structure/query/context.js +1 -1
- package/lib/commonjs/mol-model/structure/query/queries/generators.js +5 -5
- package/lib/commonjs/mol-model/structure/query/queries/internal.js +4 -4
- package/lib/commonjs/mol-model/structure/query/queries/modifiers.js +4 -4
- package/lib/commonjs/mol-model/structure/query/utils/structure-distance.d.ts +5 -54
- package/lib/commonjs/mol-model/structure/query/utils/structure-distance.js +9 -9
- package/lib/commonjs/mol-model/structure/structure/carbohydrates/constants.js +106 -106
- package/lib/commonjs/mol-model/structure/structure/element/loci.js +5 -5
- package/lib/commonjs/mol-model/structure/structure/element/stats.js +5 -5
- package/lib/commonjs/mol-model/structure/structure/properties.js +5 -5
- package/lib/commonjs/mol-model/structure/structure/structure.js +11 -11
- package/lib/commonjs/mol-model/structure/structure/unit/bonds/inter-compute.js +5 -5
- package/lib/commonjs/mol-model/structure/structure/unit/bonds/intra-compute.js +4 -4
- package/lib/commonjs/mol-model/structure/structure/unit/bonds.js +2 -2
- package/lib/commonjs/mol-model/structure/structure/unit/resonance.js +1 -1
- package/lib/commonjs/mol-model/structure/structure/unit/rings/compute.js +6 -6
- package/lib/commonjs/mol-model/structure/structure/unit/rings.js +6 -6
- package/lib/commonjs/mol-model/structure/structure/unit.js +16 -16
- package/lib/commonjs/mol-model/structure/structure/util/superposition-sifts-mapping.js +1 -1
- package/lib/commonjs/mol-model/structure/util.js +4 -4
- package/lib/commonjs/mol-model-formats/structure/basic/atomic.js +2 -2
- package/lib/commonjs/mol-model-formats/structure/basic/parser.js +4 -4
- package/lib/commonjs/mol-model-formats/structure/basic/properties.js +1 -1
- package/lib/commonjs/mol-model-formats/structure/basic/sort.js +1 -1
- package/lib/commonjs/mol-model-formats/structure/basic/util.js +1 -1
- package/lib/commonjs/mol-model-formats/structure/cif-core.js +6 -6
- package/lib/commonjs/mol-model-formats/structure/common/entity.js +1 -1
- package/lib/commonjs/mol-model-formats/structure/cube.js +1 -1
- package/lib/commonjs/mol-model-formats/structure/gro.js +1 -1
- package/lib/commonjs/mol-model-formats/structure/mol.js +1 -1
- package/lib/commonjs/mol-model-formats/structure/mol2.js +4 -4
- package/lib/commonjs/mol-model-formats/structure/prmtop.js +1 -1
- package/lib/commonjs/mol-model-formats/structure/property/bonds/chem_comp.js +3 -3
- package/lib/commonjs/mol-model-formats/structure/property/bonds/index-pair.js +1 -1
- package/lib/commonjs/mol-model-formats/structure/property/bonds/struct_conn.js +6 -6
- package/lib/commonjs/mol-model-formats/structure/property/secondary-structure.js +8 -8
- package/lib/commonjs/mol-model-formats/structure/psf.js +1 -1
- package/lib/commonjs/mol-model-formats/structure/top.js +1 -1
- package/lib/commonjs/mol-model-formats/structure/xyz.js +1 -1
- package/lib/commonjs/mol-model-props/computed/accessible-surface-area/shrake-rupley/radii.js +2 -2
- package/lib/commonjs/mol-model-props/computed/accessible-surface-area/shrake-rupley.js +3 -3
- package/lib/commonjs/mol-model-props/computed/accessible-surface-area.js +2 -2
- package/lib/commonjs/mol-model-props/computed/chemistry/functional-group.js +31 -31
- package/lib/commonjs/mol-model-props/computed/chemistry/geometry.js +22 -22
- package/lib/commonjs/mol-model-props/computed/chemistry/valence-model.js +32 -32
- package/lib/commonjs/mol-model-props/computed/interactions/charged.js +39 -39
- package/lib/commonjs/mol-model-props/computed/interactions/common.js +34 -34
- package/lib/commonjs/mol-model-props/computed/interactions/contacts-builder.js +1 -1
- package/lib/commonjs/mol-model-props/computed/interactions/contacts.js +1 -1
- package/lib/commonjs/mol-model-props/computed/interactions/halogen-bonds.js +12 -12
- package/lib/commonjs/mol-model-props/computed/interactions/hydrogen-bonds.js +32 -32
- package/lib/commonjs/mol-model-props/computed/interactions/hydrophobic.js +9 -9
- package/lib/commonjs/mol-model-props/computed/interactions/metal.js +26 -26
- package/lib/commonjs/mol-model-props/computed/interactions/refine.js +20 -20
- package/lib/commonjs/mol-model-props/computed/representations/interactions-inter-unit-cylinder.js +2 -2
- package/lib/commonjs/mol-model-props/computed/representations/interactions-intra-unit-cylinder.js +2 -2
- package/lib/commonjs/mol-model-props/computed/secondary-structure/dssp/bends.js +1 -1
- package/lib/commonjs/mol-model-props/computed/secondary-structure/dssp/bridges.js +12 -12
- package/lib/commonjs/mol-model-props/computed/secondary-structure/dssp/helices.js +6 -6
- package/lib/commonjs/mol-model-props/computed/secondary-structure/dssp/ladders.js +3 -3
- package/lib/commonjs/mol-model-props/computed/secondary-structure/dssp/sheets.js +11 -11
- package/lib/commonjs/mol-model-props/computed/secondary-structure/dssp/turns.js +3 -3
- package/lib/commonjs/mol-model-props/computed/secondary-structure/dssp.js +30 -30
- package/lib/commonjs/mol-model-props/computed/themes/accessible-surface-area.js +1 -1
- package/lib/commonjs/mol-model-props/computed/themes/interaction-type.js +10 -10
- package/lib/commonjs/mol-model-props/integrative/cross-link-restraint/color.js +1 -1
- package/lib/commonjs/mol-model-props/integrative/cross-link-restraint/format.js +3 -3
- package/lib/commonjs/mol-model-props/sequence/sifts-mapping.js +1 -1
- package/lib/commonjs/mol-model-props/sequence/themes/sifts-mapping.js +1 -1
- package/lib/commonjs/mol-plugin/animation-loop.d.ts +2 -1
- package/lib/commonjs/mol-plugin/animation-loop.js +18 -5
- package/lib/commonjs/mol-plugin/behavior/dynamic/camera.js +12 -12
- package/lib/commonjs/mol-plugin/behavior/dynamic/representation.js +7 -7
- package/lib/commonjs/mol-plugin/context.d.ts +2 -2
- package/lib/commonjs/mol-plugin/state.d.ts +1 -14
- package/lib/commonjs/mol-plugin-state/formats/volume.d.ts +12 -11
- package/lib/commonjs/mol-plugin-state/formats/volume.js +20 -13
- package/lib/commonjs/mol-plugin-state/helpers/structure-selection-query.js +5 -5
- package/lib/commonjs/mol-plugin-state/transforms/representation.js +2 -2
- package/lib/commonjs/mol-plugin-ui/controls/parameters.d.ts +1 -1
- package/lib/commonjs/mol-plugin-ui/sequence/polymer.js +1 -1
- package/lib/commonjs/mol-plugin-ui/sequence/sequence.js +1 -1
- package/lib/commonjs/mol-plugin-ui/structure/focus.js +1 -1
- package/lib/commonjs/mol-plugin-ui/viewport.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/bond-inter-unit-cylinder.js +10 -10
- package/lib/commonjs/mol-repr/structure/visual/bond-inter-unit-line.js +10 -10
- package/lib/commonjs/mol-repr/structure/visual/bond-intra-unit-cylinder.js +12 -12
- package/lib/commonjs/mol-repr/structure/visual/bond-intra-unit-line.js +12 -12
- package/lib/commonjs/mol-repr/structure/visual/carbohydrate-symbol-mesh.js +16 -16
- package/lib/commonjs/mol-repr/structure/visual/carbohydrate-terminal-link-cylinder.js +1 -1
- package/lib/commonjs/mol-repr/structure/visual/gaussian-surface-mesh.js +9 -0
- package/lib/commonjs/mol-repr/structure/visual/orientation-ellipsoid-mesh.js +4 -4
- package/lib/commonjs/mol-repr/structure/visual/polymer-direction-wedge.js +1 -1
- package/lib/commonjs/mol-repr/structure/visual/polymer-trace-mesh.js +2 -2
- package/lib/commonjs/mol-repr/structure/visual/util/bond.js +2 -2
- package/lib/commonjs/mol-repr/structure/visual/util/common.js +3 -3
- package/lib/commonjs/mol-repr/structure/visual/util/link.js +30 -30
- package/lib/commonjs/mol-repr/structure/visual/util/polymer/backbone.js +6 -6
- package/lib/commonjs/mol-repr/structure/visual/util/polymer/gap-iterator.js +3 -3
- package/lib/commonjs/mol-repr/structure/visual/util/polymer/trace-iterator.js +20 -20
- package/lib/commonjs/mol-repr/structure/visual/util/polymer.js +6 -6
- package/lib/commonjs/mol-script/language/symbol-table/core.d.ts +2 -2
- package/lib/commonjs/mol-script/runtime/query/table.js +13 -13
- package/lib/commonjs/mol-state/object.d.ts +3 -3
- package/lib/commonjs/mol-task/util/user-timing.js +1 -1
- package/lib/commonjs/mol-theme/clipping.js +19 -19
- package/lib/commonjs/mol-theme/color/atom-id.js +1 -1
- package/lib/commonjs/mol-theme/color/carbohydrate-symbol.js +1 -1
- package/lib/commonjs/mol-theme/color/chain-id.js +4 -4
- package/lib/commonjs/mol-theme/color/element-index.js +1 -1
- package/lib/commonjs/mol-theme/color/element-symbol.js +1 -1
- package/lib/commonjs/mol-theme/color/entity-id.js +4 -4
- package/lib/commonjs/mol-theme/color/entity-source.js +5 -4
- package/lib/commonjs/mol-theme/color/hydrophobicity.js +1 -1
- package/lib/commonjs/mol-theme/color/illustrative.js +1 -1
- package/lib/commonjs/mol-theme/color/model-index.js +1 -1
- package/lib/commonjs/mol-theme/color/molecule-type.js +8 -8
- package/lib/commonjs/mol-theme/color/occupancy.js +1 -1
- package/lib/commonjs/mol-theme/color/operator-hkl.js +1 -1
- package/lib/commonjs/mol-theme/color/operator-name.js +1 -1
- package/lib/commonjs/mol-theme/color/partial-charge.js +1 -1
- package/lib/commonjs/mol-theme/color/polymer-id.js +4 -4
- package/lib/commonjs/mol-theme/color/polymer-index.js +1 -1
- package/lib/commonjs/mol-theme/color/residue-name.js +1 -1
- package/lib/commonjs/mol-theme/color/secondary-structure.js +12 -12
- package/lib/commonjs/mol-theme/color/sequence-id.js +7 -7
- package/lib/commonjs/mol-theme/color/shape-group.js +1 -1
- package/lib/commonjs/mol-theme/color/uncertainty.js +1 -1
- package/lib/commonjs/mol-theme/color/uniform.js +1 -1
- package/lib/commonjs/mol-theme/color/unit-index.js +1 -1
- package/lib/commonjs/mol-theme/color/volume-value.js +1 -1
- package/lib/commonjs/mol-theme/label.js +3 -3
- package/lib/commonjs/mol-util/binding.js +4 -4
- package/lib/commonjs/mol-util/debug.d.ts +6 -1
- package/lib/commonjs/mol-util/debug.js +11 -1
- package/lib/commonjs/mol-util/input/input-observer.js +20 -20
- package/lib/commonjs/mol-util/string-builder.js +1 -1
- package/lib/commonjs/servers/model/preprocess/converter.js +1 -1
- package/lib/commonjs/servers/model/server/query.js +1 -1
- package/lib/commonjs/servers/model/utils/fetch-retry.js +3 -2
- package/lib/commonjs/servers/volume/server/algebra/coordinate.js +6 -6
- package/lib/commonjs/servers/volume/server/query/encode.js +1 -1
- package/lib/examples/alpha-orbitals/index.d.ts +1 -1
- package/lib/examples/alpha-orbitals/index.html +11 -0
- package/lib/examples/alpha-orbitals/index.js +4 -1
- package/lib/examples/basic-wrapper/custom-theme.js +1 -1
- package/lib/examples/proteopedia-wrapper/coloring.js +3 -3
- package/lib/extensions/alpha-orbitals/density.d.ts +1 -1
- package/lib/extensions/alpha-orbitals/density.js +6 -2
- package/lib/extensions/alpha-orbitals/orbitals.d.ts +1 -1
- package/lib/extensions/alpha-orbitals/orbitals.js +6 -3
- package/lib/extensions/anvil/algorithm.js +1 -1
- package/lib/extensions/cellpack/color/generate.js +1 -1
- package/lib/extensions/cellpack/color/provided.js +1 -1
- package/lib/extensions/cellpack/state.js +1 -1
- package/lib/extensions/dnatco/confal-pyramids/color.js +1 -1
- package/lib/extensions/g3d/model.js +1 -1
- package/lib/extensions/model-archive/quality-assessment/color/plddt.js +1 -1
- package/lib/extensions/model-archive/quality-assessment/color/qmean.js +1 -1
- package/lib/extensions/pdbe/structure-quality-report/color.js +1 -1
- package/lib/extensions/rcsb/assembly-symmetry/color.js +4 -4
- package/lib/extensions/rcsb/validation-report/color/density-fit.js +1 -1
- package/lib/extensions/rcsb/validation-report/color/geometry-quality.js +2 -2
- package/lib/extensions/rcsb/validation-report/color/random-coil-index.js +1 -1
- package/lib/extensions/rcsb/validation-report/representation.js +2 -2
- package/lib/mol-canvas3d/canvas3d.js +5 -1
- package/lib/mol-canvas3d/controls/trackball.js +7 -7
- package/lib/mol-canvas3d/helper/camera-helper.js +14 -14
- package/lib/mol-canvas3d/helper/interaction-events.js +5 -5
- package/lib/mol-canvas3d/passes/draw.js +34 -5
- package/lib/mol-canvas3d/passes/fxaa.js +5 -0
- package/lib/mol-canvas3d/passes/marking.js +5 -0
- package/lib/mol-canvas3d/passes/multi-sample.js +9 -0
- package/lib/mol-canvas3d/passes/pick.d.ts +18 -5
- package/lib/mol-canvas3d/passes/pick.js +125 -24
- package/lib/mol-canvas3d/passes/postprocessing.js +5 -0
- package/lib/mol-canvas3d/passes/smaa.js +5 -1
- package/lib/mol-canvas3d/passes/wboit.js +5 -1
- package/lib/mol-data/db/column.js +5 -5
- package/lib/mol-data/db/table.js +2 -2
- package/lib/mol-data/util/array.d.ts +1 -1
- package/lib/mol-geo/geometry/texture-mesh/color-smoothing.js +13 -0
- package/lib/mol-gl/compute/grid3d.d.ts +2 -2
- package/lib/mol-gl/compute/grid3d.js +30 -8
- package/lib/mol-gl/compute/histogram-pyramid/reduction.d.ts +1 -1
- package/lib/mol-gl/compute/histogram-pyramid/reduction.js +6 -1
- package/lib/mol-gl/compute/histogram-pyramid/sum.d.ts +1 -1
- package/lib/mol-gl/compute/histogram-pyramid/sum.js +6 -1
- package/lib/mol-gl/compute/marching-cubes/active-voxels.d.ts +1 -1
- package/lib/mol-gl/compute/marching-cubes/active-voxels.js +6 -1
- package/lib/mol-gl/compute/marching-cubes/isosurface.d.ts +1 -1
- package/lib/mol-gl/compute/marching-cubes/isosurface.js +10 -10
- package/lib/mol-gl/renderer.js +77 -32
- package/lib/mol-gl/scene.js +2 -0
- package/lib/mol-gl/shader/chunks/assign-color-varying.glsl.d.ts +1 -1
- package/lib/mol-gl/shader/chunks/assign-color-varying.glsl.js +1 -1
- package/lib/mol-gl/shader/chunks/assign-material-color.glsl.d.ts +1 -1
- package/lib/mol-gl/shader/chunks/assign-material-color.glsl.js +1 -1
- package/lib/mol-gl/shader/chunks/color-frag-params.glsl.d.ts +1 -1
- package/lib/mol-gl/shader/chunks/color-frag-params.glsl.js +1 -1
- package/lib/mol-gl/shader/chunks/color-vert-params.glsl.d.ts +1 -1
- package/lib/mol-gl/shader/chunks/color-vert-params.glsl.js +1 -1
- package/lib/mol-gl/shader/cylinders.frag.d.ts +1 -1
- package/lib/mol-gl/shader/cylinders.frag.js +1 -1
- package/lib/mol-gl/shader/direct-volume.frag.d.ts +1 -1
- package/lib/mol-gl/shader/direct-volume.frag.js +1 -1
- package/lib/mol-gl/shader/image.frag.d.ts +1 -1
- package/lib/mol-gl/shader/image.frag.js +1 -1
- package/lib/mol-gl/shader/lines.frag.d.ts +1 -1
- package/lib/mol-gl/shader/lines.frag.js +1 -1
- package/lib/mol-gl/shader/mesh.frag.d.ts +1 -1
- package/lib/mol-gl/shader/mesh.frag.js +1 -1
- package/lib/mol-gl/shader/points.frag.d.ts +1 -1
- package/lib/mol-gl/shader/points.frag.js +1 -1
- package/lib/mol-gl/shader/spheres.frag.d.ts +1 -1
- package/lib/mol-gl/shader/spheres.frag.js +1 -1
- package/lib/mol-gl/shader/text.frag.d.ts +1 -1
- package/lib/mol-gl/shader/text.frag.js +1 -1
- package/lib/mol-gl/shader-code.d.ts +1 -1
- package/lib/mol-gl/shader-code.js +41 -9
- package/lib/mol-gl/webgl/compat.d.ts +34 -1
- package/lib/mol-gl/webgl/compat.js +48 -1
- package/lib/mol-gl/webgl/context.d.ts +2 -0
- package/lib/mol-gl/webgl/context.js +3 -0
- package/lib/mol-gl/webgl/extensions.d.ts +3 -2
- package/lib/mol-gl/webgl/extensions.js +7 -2
- package/lib/mol-gl/webgl/timer.d.ts +22 -0
- package/lib/mol-gl/webgl/timer.js +164 -0
- package/lib/mol-io/common/binary-cif/array-encoder.js +18 -18
- package/lib/mol-io/common/binary-cif/decoder.js +16 -16
- package/lib/mol-io/common/binary-cif/encoding.js +9 -9
- package/lib/mol-io/reader/cif/binary/field.js +3 -3
- package/lib/mol-io/reader/cif/data-model.js +14 -14
- package/lib/mol-io/reader/cif/schema.js +1 -1
- package/lib/mol-io/reader/cif/text/parser.js +23 -23
- package/lib/mol-io/reader/common/text/column/fixed.js +1 -1
- package/lib/mol-io/reader/common/text/column/token.js +1 -1
- package/lib/mol-io/reader/common/text/number-parser.js +6 -6
- package/lib/mol-io/reader/csv/parser.js +8 -8
- package/lib/mol-io/writer/cif/encoder/binary.js +10 -10
- package/lib/mol-io/writer/cif/encoder/text.js +7 -7
- package/lib/mol-io/writer/cif/encoder.js +8 -8
- package/lib/mol-io/writer/mol2/encoder.js +4 -4
- package/lib/mol-math/geometry/gaussian-density/gpu.js +13 -2
- package/lib/mol-model/sequence/alignment/sequence.js +3 -3
- package/lib/mol-model/sequence/sequence.js +9 -9
- package/lib/mol-model/structure/export/categories/atom_site_operator_mapping.js +3 -3
- package/lib/mol-model/structure/export/categories/secondary-structure.js +2 -2
- package/lib/mol-model/structure/export/categories/utils.js +1 -1
- package/lib/mol-model/structure/model/model.js +2 -2
- package/lib/mol-model/structure/model/properties/custom/indexed.js +6 -6
- package/lib/mol-model/structure/model/properties/utils/atomic-ranges.js +1 -1
- package/lib/mol-model/structure/model/types.js +116 -116
- package/lib/mol-model/structure/query/context.js +1 -1
- package/lib/mol-model/structure/query/queries/generators.js +5 -5
- package/lib/mol-model/structure/query/queries/internal.js +4 -4
- package/lib/mol-model/structure/query/queries/modifiers.js +4 -4
- package/lib/mol-model/structure/query/utils/structure-distance.d.ts +5 -54
- package/lib/mol-model/structure/query/utils/structure-distance.js +9 -9
- package/lib/mol-model/structure/structure/carbohydrates/constants.js +106 -106
- package/lib/mol-model/structure/structure/element/loci.js +5 -5
- package/lib/mol-model/structure/structure/element/stats.js +5 -5
- package/lib/mol-model/structure/structure/properties.js +5 -5
- package/lib/mol-model/structure/structure/structure.js +11 -11
- package/lib/mol-model/structure/structure/unit/bonds/inter-compute.js +5 -5
- package/lib/mol-model/structure/structure/unit/bonds/intra-compute.js +4 -4
- package/lib/mol-model/structure/structure/unit/bonds.js +2 -2
- package/lib/mol-model/structure/structure/unit/resonance.js +1 -1
- package/lib/mol-model/structure/structure/unit/rings/compute.js +6 -6
- package/lib/mol-model/structure/structure/unit/rings.js +6 -6
- package/lib/mol-model/structure/structure/unit.js +16 -16
- package/lib/mol-model/structure/structure/util/superposition-sifts-mapping.js +1 -1
- package/lib/mol-model/structure/util.js +4 -4
- package/lib/mol-model-formats/structure/basic/atomic.js +2 -2
- package/lib/mol-model-formats/structure/basic/parser.js +4 -4
- package/lib/mol-model-formats/structure/basic/properties.js +1 -1
- package/lib/mol-model-formats/structure/basic/sort.js +1 -1
- package/lib/mol-model-formats/structure/basic/util.js +1 -1
- package/lib/mol-model-formats/structure/cif-core.js +6 -6
- package/lib/mol-model-formats/structure/common/entity.js +1 -1
- package/lib/mol-model-formats/structure/cube.js +1 -1
- package/lib/mol-model-formats/structure/gro.js +1 -1
- package/lib/mol-model-formats/structure/mol.js +1 -1
- package/lib/mol-model-formats/structure/mol2.js +4 -4
- package/lib/mol-model-formats/structure/prmtop.js +1 -1
- package/lib/mol-model-formats/structure/property/bonds/chem_comp.js +3 -3
- package/lib/mol-model-formats/structure/property/bonds/index-pair.js +1 -1
- package/lib/mol-model-formats/structure/property/bonds/struct_conn.js +6 -6
- package/lib/mol-model-formats/structure/property/secondary-structure.js +8 -8
- package/lib/mol-model-formats/structure/psf.js +1 -1
- package/lib/mol-model-formats/structure/top.js +1 -1
- package/lib/mol-model-formats/structure/xyz.js +1 -1
- package/lib/mol-model-props/computed/accessible-surface-area/shrake-rupley/radii.js +2 -2
- package/lib/mol-model-props/computed/accessible-surface-area/shrake-rupley.js +3 -3
- package/lib/mol-model-props/computed/accessible-surface-area.js +2 -2
- package/lib/mol-model-props/computed/chemistry/functional-group.js +31 -31
- package/lib/mol-model-props/computed/chemistry/geometry.js +22 -22
- package/lib/mol-model-props/computed/chemistry/valence-model.js +32 -32
- package/lib/mol-model-props/computed/interactions/charged.js +39 -39
- package/lib/mol-model-props/computed/interactions/common.js +34 -34
- package/lib/mol-model-props/computed/interactions/contacts-builder.js +1 -1
- package/lib/mol-model-props/computed/interactions/contacts.js +1 -1
- package/lib/mol-model-props/computed/interactions/halogen-bonds.js +12 -12
- package/lib/mol-model-props/computed/interactions/hydrogen-bonds.js +32 -32
- package/lib/mol-model-props/computed/interactions/hydrophobic.js +9 -9
- package/lib/mol-model-props/computed/interactions/metal.js +26 -26
- package/lib/mol-model-props/computed/interactions/refine.js +20 -20
- package/lib/mol-model-props/computed/representations/interactions-inter-unit-cylinder.js +2 -2
- package/lib/mol-model-props/computed/representations/interactions-intra-unit-cylinder.js +2 -2
- package/lib/mol-model-props/computed/secondary-structure/dssp/bends.js +1 -1
- package/lib/mol-model-props/computed/secondary-structure/dssp/bridges.js +12 -12
- package/lib/mol-model-props/computed/secondary-structure/dssp/helices.js +6 -6
- package/lib/mol-model-props/computed/secondary-structure/dssp/ladders.js +3 -3
- package/lib/mol-model-props/computed/secondary-structure/dssp/sheets.js +11 -11
- package/lib/mol-model-props/computed/secondary-structure/dssp/turns.js +3 -3
- package/lib/mol-model-props/computed/secondary-structure/dssp.js +30 -30
- package/lib/mol-model-props/computed/themes/accessible-surface-area.js +1 -1
- package/lib/mol-model-props/computed/themes/interaction-type.js +10 -10
- package/lib/mol-model-props/integrative/cross-link-restraint/color.js +1 -1
- package/lib/mol-model-props/integrative/cross-link-restraint/format.js +3 -3
- package/lib/mol-model-props/sequence/sifts-mapping.js +1 -1
- package/lib/mol-model-props/sequence/themes/sifts-mapping.js +1 -1
- package/lib/mol-plugin/animation-loop.d.ts +2 -1
- package/lib/mol-plugin/animation-loop.js +18 -5
- package/lib/mol-plugin/behavior/dynamic/camera.js +12 -12
- package/lib/mol-plugin/behavior/dynamic/representation.js +7 -7
- package/lib/mol-plugin/context.d.ts +2 -2
- package/lib/mol-plugin/state.d.ts +1 -14
- package/lib/mol-plugin/version.js +2 -2
- package/lib/mol-plugin-state/formats/volume.d.ts +12 -11
- package/lib/mol-plugin-state/formats/volume.js +20 -13
- package/lib/mol-plugin-state/helpers/structure-selection-query.js +5 -5
- package/lib/mol-plugin-state/transforms/representation.js +2 -2
- package/lib/mol-plugin-ui/controls/parameters.d.ts +1 -1
- package/lib/mol-plugin-ui/sequence/polymer.js +1 -1
- package/lib/mol-plugin-ui/sequence/sequence.js +1 -1
- package/lib/mol-plugin-ui/structure/focus.js +1 -1
- package/lib/mol-plugin-ui/viewport.d.ts +2 -2
- package/lib/mol-repr/structure/visual/bond-inter-unit-cylinder.js +10 -10
- package/lib/mol-repr/structure/visual/bond-inter-unit-line.js +10 -10
- package/lib/mol-repr/structure/visual/bond-intra-unit-cylinder.js +12 -12
- package/lib/mol-repr/structure/visual/bond-intra-unit-line.js +12 -12
- package/lib/mol-repr/structure/visual/carbohydrate-symbol-mesh.js +16 -16
- package/lib/mol-repr/structure/visual/carbohydrate-terminal-link-cylinder.js +1 -1
- package/lib/mol-repr/structure/visual/gaussian-surface-mesh.js +9 -0
- package/lib/mol-repr/structure/visual/orientation-ellipsoid-mesh.js +4 -4
- package/lib/mol-repr/structure/visual/polymer-direction-wedge.js +1 -1
- package/lib/mol-repr/structure/visual/polymer-trace-mesh.js +2 -2
- package/lib/mol-repr/structure/visual/util/bond.js +2 -2
- package/lib/mol-repr/structure/visual/util/common.js +3 -3
- package/lib/mol-repr/structure/visual/util/link.js +30 -30
- package/lib/mol-repr/structure/visual/util/polymer/backbone.js +6 -6
- package/lib/mol-repr/structure/visual/util/polymer/gap-iterator.js +3 -3
- package/lib/mol-repr/structure/visual/util/polymer/trace-iterator.js +20 -20
- package/lib/mol-repr/structure/visual/util/polymer.js +6 -6
- package/lib/mol-script/language/symbol-table/core.d.ts +2 -2
- package/lib/mol-script/runtime/query/table.js +13 -13
- package/lib/mol-state/object.d.ts +3 -3
- package/lib/mol-task/util/user-timing.js +1 -1
- package/lib/mol-theme/clipping.js +19 -19
- package/lib/mol-theme/color/atom-id.js +1 -1
- package/lib/mol-theme/color/carbohydrate-symbol.js +1 -1
- package/lib/mol-theme/color/chain-id.js +4 -4
- package/lib/mol-theme/color/element-index.js +1 -1
- package/lib/mol-theme/color/element-symbol.js +1 -1
- package/lib/mol-theme/color/entity-id.js +4 -4
- package/lib/mol-theme/color/entity-source.js +5 -4
- package/lib/mol-theme/color/hydrophobicity.js +1 -1
- package/lib/mol-theme/color/illustrative.js +1 -1
- package/lib/mol-theme/color/model-index.js +1 -1
- package/lib/mol-theme/color/molecule-type.js +8 -8
- package/lib/mol-theme/color/occupancy.js +1 -1
- package/lib/mol-theme/color/operator-hkl.js +1 -1
- package/lib/mol-theme/color/operator-name.js +1 -1
- package/lib/mol-theme/color/partial-charge.js +1 -1
- package/lib/mol-theme/color/polymer-id.js +4 -4
- package/lib/mol-theme/color/polymer-index.js +1 -1
- package/lib/mol-theme/color/residue-name.js +1 -1
- package/lib/mol-theme/color/secondary-structure.js +12 -12
- package/lib/mol-theme/color/sequence-id.js +7 -7
- package/lib/mol-theme/color/shape-group.js +1 -1
- package/lib/mol-theme/color/uncertainty.js +1 -1
- package/lib/mol-theme/color/uniform.js +1 -1
- package/lib/mol-theme/color/unit-index.js +1 -1
- package/lib/mol-theme/color/volume-value.js +1 -1
- package/lib/mol-theme/label.js +3 -3
- package/lib/mol-util/binding.js +4 -4
- package/lib/mol-util/debug.d.ts +6 -1
- package/lib/mol-util/debug.js +9 -1
- package/lib/mol-util/input/input-observer.js +20 -20
- package/lib/mol-util/string-builder.js +1 -1
- package/lib/servers/model/preprocess/converter.js +1 -1
- package/lib/servers/model/server/query.js +1 -1
- package/lib/servers/model/utils/fetch-retry.js +3 -2
- package/lib/servers/volume/server/algebra/coordinate.js +6 -6
- package/lib/servers/volume/server/query/encode.js +1 -1
- package/package.json +8 -8
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@@ -18,13 +18,13 @@ var M = ModifiersKeys;
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var Trigger = Binding.Trigger;
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var DefaultFocusLociBindings = {
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clickCenterFocus: Binding([
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Trigger(1 /* Primary */, M.create()),
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Trigger(2 /* Secondary */, M.create()),
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Trigger(1 /* Primary */, M.create({ control: true }))
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Trigger(1 /* B.Flag.Primary */, M.create()),
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Trigger(2 /* B.Flag.Secondary */, M.create()),
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Trigger(1 /* B.Flag.Primary */, M.create({ control: true }))
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], 'Camera center and focus', 'Click element using ${triggers}'),
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clickCenterFocusSelectMode: Binding([
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Trigger(2 /* Secondary */, M.create()),
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Trigger(1 /* Primary */, M.create({ control: true }))
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Trigger(2 /* B.Flag.Secondary */, M.create()),
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Trigger(1 /* B.Flag.Primary */, M.create({ control: true }))
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], 'Camera center and focus', 'Click element using ${triggers}'),
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};
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@@ -75,22 +75,22 @@ export var CameraAxisHelper = PluginBehavior.create({
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}
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class_2.prototype.register = function () {
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var lastPlane = 0 /* None */;
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var lastPlane = 0 /* CameraHelperAxis.None */;
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lastPlane = 0 /* None */;
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lastPlane = 0 /* CameraHelperAxis.None */;
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state = 0;
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lastPlane = 0 /* None */;
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if (axis >= 1 /* CameraHelperAxis.X */ && axis <= 3 /* CameraHelperAxis.Z */) {
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lastPlane = 0 /* CameraHelperAxis.None */;
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state = 0;
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var d = Vec3.sub(Vec3(), camera.target, camera.position);
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var c = Vec3.cross(Vec3(), d, camera.up);
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@@ -108,11 +108,11 @@ export var CameraAxisHelper = PluginBehavior.create({
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state = 0;
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}
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if (axis === 4 /* XY */) {
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if (axis === 4 /* CameraHelperAxis.XY */) {
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up = state ? Vec3.unitX : Vec3.unitY;
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dir = Vec3.negUnitZ;
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}
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else if (axis === 5 /* XZ */) {
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else if (axis === 5 /* CameraHelperAxis.XZ */) {
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up = state ? Vec3.unitX : Vec3.unitZ;
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dir = Vec3.negUnitY;
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}
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var Trigger = Binding.Trigger;
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//
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var DefaultHighlightLociBindings = {
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hoverHighlightOnly: Binding([Trigger(0 /* None */)], 'Highlight', 'Hover element using ${triggers}'),
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hoverHighlightOnlyExtend: Binding([Trigger(0 /* None */, M.create({ shift: true }))], 'Extend highlight', 'From selected to hovered element along polymer using ${triggers}'),
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hoverHighlightOnly: Binding([Trigger(0 /* B.Flag.None */)], 'Highlight', 'Hover element using ${triggers}'),
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hoverHighlightOnlyExtend: Binding([Trigger(0 /* B.Flag.None */, M.create({ shift: true }))], 'Extend highlight', 'From selected to hovered element along polymer using ${triggers}'),
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};
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//
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var DefaultSelectLociBindings = {
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clickSelect: Binding.Empty,
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clickToggleExtend: Binding([Trigger(1 /* Primary */, M.create({ shift: true }))], 'Toggle extended selection', '${triggers} to extend selection along polymer'),
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clickToggleExtend: Binding([Trigger(1 /* B.Flag.Primary */, M.create({ shift: true }))], 'Toggle extended selection', '${triggers} to extend selection along polymer'),
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clickSelectOnly: Binding.Empty,
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clickToggle: Binding([Trigger(1 /* Primary */, M.create())], 'Toggle selection', '${triggers} on element'),
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clickToggle: Binding([Trigger(1 /* B.Flag.Primary */, M.create())], 'Toggle selection', '${triggers} on element'),
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clickDeselect: Binding.Empty,
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clickDeselectAllOnEmpty: Binding([Trigger(1 /* Primary */, M.create())], 'Deselect all', 'Click on nothing using ${triggers}'),
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clickDeselectAllOnEmpty: Binding([Trigger(1 /* B.Flag.Primary */, M.create())], 'Deselect all', 'Click on nothing using ${triggers}'),
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};
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var SelectLociParams = {
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bindings: PD.Value(DefaultSelectLociBindings, { isHidden: true }),
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@@ -240,10 +240,10 @@ export var DefaultLociLabelProvider = PluginBehavior.create({
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//
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var DefaultFocusLociBindings = {
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clickFocus: Binding([
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Trigger(1 /* Primary */, M.create()),
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+
Trigger(1 /* B.Flag.Primary */, M.create()),
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], 'Representation Focus', 'Click element using ${triggers}'),
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clickFocusAdd: Binding([
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Trigger(1 /* Primary */, M.create({ shift: true })),
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Trigger(1 /* B.Flag.Primary */, M.create({ shift: true })),
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], 'Representation Focus Add', 'Click element using ${triggers}'),
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clickFocusSelectMode: Binding([
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// default is empty
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@@ -45,8 +45,8 @@ import { ViewportScreenshotHelper } from './util/viewport-screenshot';
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export declare class PluginContext {
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spec: PluginSpec;
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runTask: <T>(task: Task<T>, params?: {
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useOverlay?: boolean
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}
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useOverlay?: boolean;
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}) => Promise<T>;
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resolveTask: <T>(object: T | Task<T> | undefined) => T | Promise<T> | undefined;
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protected subs: Subscription[];
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private disposed;
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@@ -61,20 +61,7 @@ declare class PluginState extends PluginComponent {
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durationInMs: number;
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}>, "animate"> | PD.NamedParams<PD.Normalize<unknown>, "instant">>;
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}>>>;
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setSnapshotParams: (params?:
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data: PD.BooleanParam;
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behavior: PD.BooleanParam;
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componentManager: PD.BooleanParam;
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animation: PD.BooleanParam;
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startAnimation: PD.BooleanParam;
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canvas3d: PD.BooleanParam;
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interactivity: PD.BooleanParam;
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camera: PD.BooleanParam;
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cameraTransition: PD.Mapped<PD.NamedParams<PD.Normalize<{
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}>, "animate"> | PD.NamedParams<PD.Normalize<unknown>, "instant">>;
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}>> | undefined) => void;
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+
setSnapshotParams: (params?: PluginState.SnapshotParams) => void;
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getSnapshot(params?: PluginState.SnapshotParams): PluginState.Snapshot;
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setSnapshot(snapshot: PluginState.Snapshot): Promise<void>;
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updateTransform(state: State, a: StateTransform.Ref, params: any, canUndo?: string | boolean): Promise<void>;
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@@ -1,2 +1,2 @@
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1
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-
export var PLUGIN_VERSION = '3.
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2
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-
export var PLUGIN_VERSION_DATE = new Date(typeof __MOLSTAR_DEBUG_TIMESTAMP__ !== 'undefined' ? __MOLSTAR_DEBUG_TIMESTAMP__ :
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1
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+
export var PLUGIN_VERSION = '3.9.0';
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2
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+
export var PLUGIN_VERSION_DATE = new Date(typeof __MOLSTAR_DEBUG_TIMESTAMP__ !== 'undefined' ? __MOLSTAR_DEBUG_TIMESTAMP__ : 1653936303170);
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@@ -1,8 +1,9 @@
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1
1
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/**
|
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2
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-
* Copyright (c) 2018-
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2
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+
* Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
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3
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*
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4
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* @author David Sehnal <david.sehnal@gmail.com>
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* @author Alexander Rose <alexander.rose@weirdbyte.de>
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+
* @author Aliaksei Chareshneu <chareshneu.tech@gmail.com>
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*/
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import { PluginContext } from '../../mol-plugin/context';
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import { StateObjectSelector } from '../../mol-state';
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@@ -20,7 +21,7 @@ export declare const Ccp4Provider: {
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description: string;
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category: string;
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binaryExtensions: string[];
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-
parse: (plugin: PluginContext, data: import("../../mol-state").StateObjectRef<PluginStateObject.Data.String | PluginStateObject.Data.Binary>, params?: Params
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+
parse: (plugin: PluginContext, data: import("../../mol-state").StateObjectRef<PluginStateObject.Data.String | PluginStateObject.Data.Binary>, params?: Params) => Promise<{
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format: StateObjectSelector<PluginStateObject.Format.Ccp4, import("../../mol-state/transformer").StateTransformer<PluginStateObject.Data.Binary, PluginStateObject.Format.Ccp4, import("../../mol-util/param-definition").ParamDefinition.Normalize<{}>>>;
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volume: StateObjectSelector<PluginStateObject.Volume.Data, import("../../mol-state/transformer").StateTransformer<PluginStateObject.Format.Ccp4, PluginStateObject.Volume.Data, import("../../mol-util/param-definition").ParamDefinition.Normalize<{
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voxelSize: import("../../mol-math/linear-algebra/3d/vec3").Vec3;
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@@ -35,7 +36,7 @@ export declare const Dsn6Provider: {
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description: string;
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category: string;
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binaryExtensions: string[];
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-
parse: (plugin: PluginContext, data: import("../../mol-state").StateObjectRef<PluginStateObject.Data.String | PluginStateObject.Data.Binary>, params?: Params
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+
parse: (plugin: PluginContext, data: import("../../mol-state").StateObjectRef<PluginStateObject.Data.String | PluginStateObject.Data.Binary>, params?: Params) => Promise<{
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format: StateObjectSelector<PluginStateObject.Format.Dsn6, import("../../mol-state/transformer").StateTransformer<PluginStateObject.Data.Binary, PluginStateObject.Format.Dsn6, import("../../mol-util/param-definition").ParamDefinition.Normalize<{}>>>;
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volume: StateObjectSelector<PluginStateObject.Volume.Data, import("../../mol-state/transformer").StateTransformer<PluginStateObject.Format.Dsn6, PluginStateObject.Volume.Data, import("../../mol-util/param-definition").ParamDefinition.Normalize<{
|
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41
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voxelSize: import("../../mol-math/linear-algebra/3d/vec3").Vec3;
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@@ -50,7 +51,7 @@ export declare const DxProvider: {
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50
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category: string;
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stringExtensions: string[];
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binaryExtensions: string[];
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-
parse: (plugin: PluginContext, data: import("../../mol-state").StateObjectRef<PluginStateObject.Data.String | PluginStateObject.Data.Binary>, params?: Params
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+
parse: (plugin: PluginContext, data: import("../../mol-state").StateObjectRef<PluginStateObject.Data.String | PluginStateObject.Data.Binary>, params?: Params) => Promise<{
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volume: StateObjectSelector<PluginStateObject.Volume.Data, import("../../mol-state/transformer").StateTransformer<PluginStateObject.Format.Dx, PluginStateObject.Volume.Data, import("../../mol-util/param-definition").ParamDefinition.Normalize<{}>>>;
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|
}>;
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visuals: typeof defaultVisuals;
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|
@@ -60,7 +61,7 @@ export declare const CubeProvider: {
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description: string;
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61
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category: string;
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62
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stringExtensions: string[];
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parse: (plugin: PluginContext, data: import("../../mol-state").StateObjectRef<PluginStateObject.Data.String | PluginStateObject.Data.Binary>, params?: Params
|
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+
parse: (plugin: PluginContext, data: import("../../mol-state").StateObjectRef<PluginStateObject.Data.String | PluginStateObject.Data.Binary>, params?: Params) => Promise<{
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format: StateObjectSelector<PluginStateObject.Format.Cube, import("../../mol-state/transformer").StateTransformer<PluginStateObject.Data.String, PluginStateObject.Format.Cube, import("../../mol-util/param-definition").ParamDefinition.Normalize<{}>>>;
|
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65
66
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volume: StateObjectSelector<PluginStateObject.Volume.Data, import("../../mol-state/transformer").StateTransformer<PluginStateObject.Format.Cube, PluginStateObject.Volume.Data, import("../../mol-util/param-definition").ParamDefinition.Normalize<{
|
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66
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dataIndex: number;
|
|
@@ -102,7 +103,7 @@ export declare const DscifProvider: {
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102
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stringExtensions: string[];
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binaryExtensions: string[];
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|
isApplicable: (info: import("../../mol-util/file-info").FileInfo, data: string | Uint8Array) => boolean;
|
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|
-
parse: (plugin: PluginContext, data: import("../../mol-state").StateObjectRef<PluginStateObject.Data.String | PluginStateObject.Data.Binary>, params?: DsCifParams
|
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+
parse: (plugin: PluginContext, data: import("../../mol-state").StateObjectRef<PluginStateObject.Data.String | PluginStateObject.Data.Binary>, params?: DsCifParams) => Promise<{
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volumes: StateObjectSelector<PluginStateObject.Volume.Data, import("../../mol-state/transformer").StateTransformer<import("../../mol-state/object").StateObject<any, import("../../mol-state/object").StateObject.Type<any>>, import("../../mol-state/object").StateObject<any, import("../../mol-state/object").StateObject.Type<any>>, any>>[];
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|
}>;
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|
visuals: (plugin: PluginContext, data: {
|
|
@@ -114,7 +115,7 @@ export declare const BuiltInVolumeFormats: readonly [readonly ["ccp4", {
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description: string;
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category: string;
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binaryExtensions: string[];
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|
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parse: (plugin: PluginContext, data: import("../../mol-state").StateObjectRef<PluginStateObject.Data.String | PluginStateObject.Data.Binary>, params?: Params
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+
parse: (plugin: PluginContext, data: import("../../mol-state").StateObjectRef<PluginStateObject.Data.String | PluginStateObject.Data.Binary>, params?: Params) => Promise<{
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format: StateObjectSelector<PluginStateObject.Format.Ccp4, import("../../mol-state/transformer").StateTransformer<PluginStateObject.Data.Binary, PluginStateObject.Format.Ccp4, import("../../mol-util/param-definition").ParamDefinition.Normalize<{}>>>;
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volume: StateObjectSelector<PluginStateObject.Volume.Data, import("../../mol-state/transformer").StateTransformer<PluginStateObject.Format.Ccp4, PluginStateObject.Volume.Data, import("../../mol-util/param-definition").ParamDefinition.Normalize<{
|
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120
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voxelSize: import("../../mol-math/linear-algebra/3d/vec3").Vec3;
|
|
@@ -128,7 +129,7 @@ export declare const BuiltInVolumeFormats: readonly [readonly ["ccp4", {
|
|
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128
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description: string;
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129
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category: string;
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130
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binaryExtensions: string[];
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|
131
|
-
parse: (plugin: PluginContext, data: import("../../mol-state").StateObjectRef<PluginStateObject.Data.String | PluginStateObject.Data.Binary>, params?: Params
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132
|
+
parse: (plugin: PluginContext, data: import("../../mol-state").StateObjectRef<PluginStateObject.Data.String | PluginStateObject.Data.Binary>, params?: Params) => Promise<{
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format: StateObjectSelector<PluginStateObject.Format.Dsn6, import("../../mol-state/transformer").StateTransformer<PluginStateObject.Data.Binary, PluginStateObject.Format.Dsn6, import("../../mol-util/param-definition").ParamDefinition.Normalize<{}>>>;
|
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volume: StateObjectSelector<PluginStateObject.Volume.Data, import("../../mol-state/transformer").StateTransformer<PluginStateObject.Format.Dsn6, PluginStateObject.Volume.Data, import("../../mol-util/param-definition").ParamDefinition.Normalize<{
|
|
134
135
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voxelSize: import("../../mol-math/linear-algebra/3d/vec3").Vec3;
|
|
@@ -141,7 +142,7 @@ export declare const BuiltInVolumeFormats: readonly [readonly ["ccp4", {
|
|
|
141
142
|
description: string;
|
|
142
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|
category: string;
|
|
143
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stringExtensions: string[];
|
|
144
|
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parse: (plugin: PluginContext, data: import("../../mol-state").StateObjectRef<PluginStateObject.Data.String | PluginStateObject.Data.Binary>, params?: Params
|
|
145
|
+
parse: (plugin: PluginContext, data: import("../../mol-state").StateObjectRef<PluginStateObject.Data.String | PluginStateObject.Data.Binary>, params?: Params) => Promise<{
|
|
145
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format: StateObjectSelector<PluginStateObject.Format.Cube, import("../../mol-state/transformer").StateTransformer<PluginStateObject.Data.String, PluginStateObject.Format.Cube, import("../../mol-util/param-definition").ParamDefinition.Normalize<{}>>>;
|
|
146
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|
volume: StateObjectSelector<PluginStateObject.Volume.Data, import("../../mol-state/transformer").StateTransformer<PluginStateObject.Format.Cube, PluginStateObject.Volume.Data, import("../../mol-util/param-definition").ParamDefinition.Normalize<{
|
|
147
148
|
dataIndex: number;
|
|
@@ -178,7 +179,7 @@ export declare const BuiltInVolumeFormats: readonly [readonly ["ccp4", {
|
|
|
178
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|
category: string;
|
|
179
180
|
stringExtensions: string[];
|
|
180
181
|
binaryExtensions: string[];
|
|
181
|
-
parse: (plugin: PluginContext, data: import("../../mol-state").StateObjectRef<PluginStateObject.Data.String | PluginStateObject.Data.Binary>, params?: Params
|
|
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|
+
parse: (plugin: PluginContext, data: import("../../mol-state").StateObjectRef<PluginStateObject.Data.String | PluginStateObject.Data.Binary>, params?: Params) => Promise<{
|
|
182
183
|
volume: StateObjectSelector<PluginStateObject.Volume.Data, import("../../mol-state/transformer").StateTransformer<PluginStateObject.Format.Dx, PluginStateObject.Volume.Data, import("../../mol-util/param-definition").ParamDefinition.Normalize<{}>>>;
|
|
183
184
|
}>;
|
|
184
185
|
visuals: typeof defaultVisuals;
|
|
@@ -189,7 +190,7 @@ export declare const BuiltInVolumeFormats: readonly [readonly ["ccp4", {
|
|
|
189
190
|
stringExtensions: string[];
|
|
190
191
|
binaryExtensions: string[];
|
|
191
192
|
isApplicable: (info: import("../../mol-util/file-info").FileInfo, data: string | Uint8Array) => boolean;
|
|
192
|
-
parse: (plugin: PluginContext, data: import("../../mol-state").StateObjectRef<PluginStateObject.Data.String | PluginStateObject.Data.Binary>, params?: DsCifParams
|
|
193
|
+
parse: (plugin: PluginContext, data: import("../../mol-state").StateObjectRef<PluginStateObject.Data.String | PluginStateObject.Data.Binary>, params?: DsCifParams) => Promise<{
|
|
193
194
|
volumes: StateObjectSelector<PluginStateObject.Volume.Data, import("../../mol-state/transformer").StateTransformer<import("../../mol-state/object").StateObject<any, import("../../mol-state/object").StateObject.Type<any>>, import("../../mol-state/object").StateObject<any, import("../../mol-state/object").StateObject.Type<any>>, any>>[];
|
|
194
195
|
}>;
|
|
195
196
|
visuals: (plugin: PluginContext, data: {
|
|
@@ -1,8 +1,9 @@
|
|
|
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>
|
|
6
|
+
* @author Aliaksei Chareshneu <chareshneu.tech@gmail.com>
|
|
6
7
|
*/
|
|
7
8
|
import { __awaiter, __generator, __spreadArray } from "tslib";
|
|
8
9
|
import { StateTransforms } from '../transforms';
|
|
@@ -243,35 +244,41 @@ export var DscifProvider = DataFormatProvider({
|
|
|
243
244
|
},
|
|
244
245
|
parse: function (plugin, data, params) { return __awaiter(void 0, void 0, void 0, function () {
|
|
245
246
|
var cifCell, b, blocks, volumes, i, _i, blocks_1, block, entryId, _a, volumes_1, v;
|
|
246
|
-
|
|
247
|
-
|
|
247
|
+
var _b;
|
|
248
|
+
return __generator(this, function (_c) {
|
|
249
|
+
switch (_c.label) {
|
|
248
250
|
case 0: return [4 /*yield*/, plugin.build().to(data).apply(StateTransforms.Data.ParseCif).commit()];
|
|
249
251
|
case 1:
|
|
250
|
-
cifCell =
|
|
252
|
+
cifCell = _c.sent();
|
|
251
253
|
b = plugin.build().to(cifCell);
|
|
252
|
-
blocks = cifCell.obj.data.blocks
|
|
253
|
-
if (blocks.length
|
|
254
|
-
throw new Error('
|
|
254
|
+
blocks = cifCell.obj.data.blocks;
|
|
255
|
+
if (blocks.length === 0)
|
|
256
|
+
throw new Error('no data blocks');
|
|
255
257
|
volumes = [];
|
|
256
258
|
i = 0;
|
|
257
259
|
for (_i = 0, blocks_1 = blocks; _i < blocks_1.length; _i++) {
|
|
258
260
|
block = blocks_1[_i];
|
|
261
|
+
// Skip "server" data block.
|
|
262
|
+
if (block.header.toUpperCase() === 'SERVER')
|
|
263
|
+
continue;
|
|
259
264
|
entryId = Array.isArray(params === null || params === void 0 ? void 0 : params.entryId) ? params === null || params === void 0 ? void 0 : params.entryId[i] : params === null || params === void 0 ? void 0 : params.entryId;
|
|
260
|
-
|
|
261
|
-
|
|
265
|
+
if (((_b = block.categories['volume_data_3d_info']) === null || _b === void 0 ? void 0 : _b.rowCount) > 0) {
|
|
266
|
+
volumes.push(b.apply(StateTransforms.Volume.VolumeFromDensityServerCif, { blockHeader: block.header, entryId: entryId }).selector);
|
|
267
|
+
i++;
|
|
268
|
+
}
|
|
262
269
|
}
|
|
263
270
|
return [4 /*yield*/, b.commit()];
|
|
264
271
|
case 2:
|
|
265
|
-
|
|
272
|
+
_c.sent();
|
|
266
273
|
_a = 0, volumes_1 = volumes;
|
|
267
|
-
|
|
274
|
+
_c.label = 3;
|
|
268
275
|
case 3:
|
|
269
276
|
if (!(_a < volumes_1.length)) return [3 /*break*/, 6];
|
|
270
277
|
v = volumes_1[_a];
|
|
271
278
|
return [4 /*yield*/, tryObtainRecommendedIsoValue(plugin, v.data)];
|
|
272
279
|
case 4:
|
|
273
|
-
|
|
274
|
-
|
|
280
|
+
_c.sent();
|
|
281
|
+
_c.label = 5;
|
|
275
282
|
case 5:
|
|
276
283
|
_a++;
|
|
277
284
|
return [3 /*break*/, 3];
|
|
@@ -221,7 +221,7 @@ var helix = StructureSelectionQuery('Helix', MS.struct.modifier.union([
|
|
|
221
221
|
'entity-test': _proteinEntityTest,
|
|
222
222
|
'residue-test': MS.core.flags.hasAny([
|
|
223
223
|
MS.ammp('secondaryStructureFlags'),
|
|
224
|
-
MS.core.type.bitflags([2 /* Helix */])
|
|
224
|
+
MS.core.type.bitflags([2 /* SecondaryStructureType.Flag.Helix */])
|
|
225
225
|
])
|
|
226
226
|
})
|
|
227
227
|
]), {
|
|
@@ -235,7 +235,7 @@ var beta = StructureSelectionQuery('Beta Strand/Sheet', MS.struct.modifier.union
|
|
|
235
235
|
'entity-test': _proteinEntityTest,
|
|
236
236
|
'residue-test': MS.core.flags.hasAny([
|
|
237
237
|
MS.ammp('secondaryStructureFlags'),
|
|
238
|
-
MS.core.type.bitflags([4 /* Beta */])
|
|
238
|
+
MS.core.type.bitflags([4 /* SecondaryStructureType.Flag.Beta */])
|
|
239
239
|
])
|
|
240
240
|
})
|
|
241
241
|
]), {
|
|
@@ -338,7 +338,7 @@ var ligandPlusConnected = StructureSelectionQuery('Ligand with Connected', MS.st
|
|
|
338
338
|
'bond-test': MS.core.flags.hasAny([
|
|
339
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MS.struct.bondProperty.flags(),
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MS.core.type.bitflags([
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1 /* Covalent */ | 2 /* MetallicCoordination */
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+
1 /* BondType.Flag.Covalent */ | 2 /* BondType.Flag.MetallicCoordination */
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])
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])
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})
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@@ -382,7 +382,7 @@ var disulfideBridges = StructureSelectionQuery('Disulfide Bridges', MS.struct.mo
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MS.struct.generator.bondedAtomicPairs({
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0: MS.core.flags.hasAny([
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MS.struct.bondProperty.flags(),
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-
MS.core.type.bitflags([8 /* Disulfide */])
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+
MS.core.type.bitflags([8 /* BondType.Flag.Disulfide */])
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])
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})
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])
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@@ -500,7 +500,7 @@ var covalentlyOrMetallicBonded = StructureSelectionQuery('Residues with Cov. or
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'bond-test': MS.core.flags.hasAny([
|
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MS.struct.bondProperty.flags(),
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MS.core.type.bitflags([
|
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-
1 /* Covalent */ | 2 /* MetallicCoordination */
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+
1 /* BondType.Flag.Covalent */ | 2 /* BondType.Flag.MetallicCoordination */
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])
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])
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})
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@@ -657,7 +657,7 @@ var ClippingStructureRepresentation3DFromScript = PluginStateTransform.BuiltIn({
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}, function (e) { return "".concat(Clipping.Groups.toNames(e.groups).length, " group(s)"); }, {
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defaultValue: [{
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script: Script('(sel.atom.all)', 'mol-script'),
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-
groups: 0 /* None */,
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+
groups: 0 /* Clipping.Groups.Flag.None */,
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}]
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}),
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}); }
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|
@@ -705,7 +705,7 @@ var ClippingStructureRepresentation3DFromBundle = PluginStateTransform.BuiltIn({
|
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}, function (e) { return "".concat(Clipping.Groups.toNames(e.groups).length, " group(s)"); }, {
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defaultValue: [{
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bundle: StructureElement.Bundle.Empty,
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-
groups: 0 /* None */,
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|
+
groups: 0 /* Clipping.Groups.Flag.None */,
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}],
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isHidden: true
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}),
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|
@@ -94,7 +94,7 @@ export declare class LineGraphControl extends React.PureComponent<ParamProps<PD.
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isOverPoint: boolean;
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message: string;
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};
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-
onHover: (point?: Vec2
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+
onHover: (point?: Vec2) => void;
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onDrag: (point: Vec2) => void;
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onChange: (value: PD.LineGraph['defaultValue']) => void;
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toggleExpanded: (e: React.MouseEvent<HTMLButtonElement>) => void;
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|
@@ -94,7 +94,7 @@ function createResidueQuery(chainGroupId, operatorName, label_seq_id) {
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SP.unit.operator_name(ctx.element) === operatorName);
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},
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residueTest: function (ctx) {
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|
-
if (ctx.element.unit.kind === 0 /* Atomic */) {
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|
+
if (ctx.element.unit.kind === 0 /* Unit.Kind.Atomic */) {
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|
return SP.residue.label_seq_id(ctx.element) === label_seq_id;
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}
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else {
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|
@@ -93,7 +93,7 @@ var Sequence = /** @class */ (function (_super) {
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_this.lastMouseOverSeqIdx = seqIdx;
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|
if (_this.mouseDownLoci !== undefined) {
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var loci = _this.getLoci(seqIdx);
|
|
96
|
-
_this.hover(loci, 0 /* None */, 0 /* None */, __assign(__assign({}, modifiers), { shift: true }));
|
|
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|
+
_this.hover(loci, 0 /* ButtonsType.Flag.None */, 0 /* ButtonsType.Flag.None */, __assign(__assign({}, modifiers), { shift: true }));
|
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}
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else {
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_this.highlightQueue.next({ seqIdx: seqIdx, buttons: buttons, button: button, modifiers: modifiers });
|
|
@@ -51,7 +51,7 @@ function getFocusEntries(structure) {
|
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continue;
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|
l.unit = ug.units[0];
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|
l.element = ug.elements[0];
|
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|
-
var isMultiChain = Unit.Traits.is(l.unit.traits, 1 /* MultiChain */);
|
|
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|
+
var isMultiChain = Unit.Traits.is(l.unit.traits, 1 /* Unit.Trait.MultiChain */);
|
|
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|
var entityType = StructureProperties.entity.type(l);
|
|
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|
var isNonPolymer = entityType === 'non-polymer';
|
|
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var isBranched = entityType === 'branched';
|
|
@@ -18,8 +18,8 @@ export declare class ViewportControls extends PluginUIComponent<ViewportControls
|
|
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|
state: ViewportControlsState;
|
|
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|
resetCamera: () => void;
|
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|
private toggle;
|
|
21
|
-
toggleSettingsExpanded: (e?: React.MouseEvent<HTMLButtonElement
|
|
22
|
-
toggleScreenshotExpanded: (e?: React.MouseEvent<HTMLButtonElement
|
|
21
|
+
toggleSettingsExpanded: (e?: React.MouseEvent<HTMLButtonElement>) => void;
|
|
22
|
+
toggleScreenshotExpanded: (e?: React.MouseEvent<HTMLButtonElement>) => void;
|
|
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|
toggleControls: () => void;
|
|
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24
|
toggleExpanded: () => void;
|
|
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|
setSettings: (p: {
|
|
@@ -115,21 +115,21 @@ function getInterUnitBondCylinderBuilderProps(structure, theme, props) {
|
|
|
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|
style: function (edgeIndex) {
|
|
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var o = edges[edgeIndex].props.order;
|
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|
var f = BitFlags.create(edges[edgeIndex].props.flag);
|
|
118
|
-
if (BondType.is(f, 2 /* MetallicCoordination */) || BondType.is(f, 4 /* HydrogenBond */)) {
|
|
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|
+
if (BondType.is(f, 2 /* BondType.Flag.MetallicCoordination */) || BondType.is(f, 4 /* BondType.Flag.HydrogenBond */)) {
|
|
119
119
|
// show metallic coordinations and hydrogen bonds with dashed cylinders
|
|
120
|
-
return 1 /* Dashed */;
|
|
120
|
+
return 1 /* LinkStyle.Dashed */;
|
|
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|
}
|
|
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|
else if (o === 3) {
|
|
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|
-
return mbOff ? 0 /* Solid */ :
|
|
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|
-
mbSymmetric ? 4 /* Triple */ :
|
|
125
|
-
5 /* OffsetTriple */;
|
|
123
|
+
return mbOff ? 0 /* LinkStyle.Solid */ :
|
|
124
|
+
mbSymmetric ? 4 /* LinkStyle.Triple */ :
|
|
125
|
+
5 /* LinkStyle.OffsetTriple */;
|
|
126
126
|
}
|
|
127
|
-
else if (aromaticBonds && BondType.is(f, 16 /* Aromatic */)) {
|
|
128
|
-
return 7 /* Aromatic */;
|
|
127
|
+
else if (aromaticBonds && BondType.is(f, 16 /* BondType.Flag.Aromatic */)) {
|
|
128
|
+
return 7 /* LinkStyle.Aromatic */;
|
|
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129
|
}
|
|
130
|
-
return (o !== 2 || mbOff) ? 0 /* Solid */ :
|
|
131
|
-
mbSymmetric ? 2 /* Double */ :
|
|
132
|
-
3 /* OffsetDouble */;
|
|
130
|
+
return (o !== 2 || mbOff) ? 0 /* LinkStyle.Solid */ :
|
|
131
|
+
mbSymmetric ? 2 /* LinkStyle.Double */ :
|
|
132
|
+
3 /* LinkStyle.OffsetDouble */;
|
|
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|
},
|
|
134
134
|
radius: function (edgeIndex) {
|
|
135
135
|
return radius(edgeIndex) * sizeAspectRatio;
|
|
@@ -67,21 +67,21 @@ function createInterUnitBondLines(ctx, structure, theme, props, lines) {
|
|
|
67
67
|
style: function (edgeIndex) {
|
|
68
68
|
var o = edges[edgeIndex].props.order;
|
|
69
69
|
var f = BitFlags.create(edges[edgeIndex].props.flag);
|
|
70
|
-
if (BondType.is(f, 2 /* MetallicCoordination */) || BondType.is(f, 4 /* HydrogenBond */)) {
|
|
70
|
+
if (BondType.is(f, 2 /* BondType.Flag.MetallicCoordination */) || BondType.is(f, 4 /* BondType.Flag.HydrogenBond */)) {
|
|
71
71
|
// show metallic coordinations and hydrogen bonds with dashed cylinders
|
|
72
|
-
return 1 /* Dashed */;
|
|
72
|
+
return 1 /* LinkStyle.Dashed */;
|
|
73
73
|
}
|
|
74
74
|
else if (o === 3) {
|
|
75
|
-
return mbOff ? 0 /* Solid */ :
|
|
76
|
-
mbSymmetric ? 4 /* Triple */ :
|
|
77
|
-
5 /* OffsetTriple */;
|
|
75
|
+
return mbOff ? 0 /* LinkStyle.Solid */ :
|
|
76
|
+
mbSymmetric ? 4 /* LinkStyle.Triple */ :
|
|
77
|
+
5 /* LinkStyle.OffsetTriple */;
|
|
78
78
|
}
|
|
79
|
-
else if (aromaticBonds && BondType.is(f, 16 /* Aromatic */)) {
|
|
80
|
-
return 7 /* Aromatic */;
|
|
79
|
+
else if (aromaticBonds && BondType.is(f, 16 /* BondType.Flag.Aromatic */)) {
|
|
80
|
+
return 7 /* LinkStyle.Aromatic */;
|
|
81
81
|
}
|
|
82
|
-
return (o !== 2 || mbOff) ? 0 /* Solid */ :
|
|
83
|
-
mbSymmetric ? 2 /* Double */ :
|
|
84
|
-
3 /* OffsetDouble */;
|
|
82
|
+
return (o !== 2 || mbOff) ? 0 /* LinkStyle.Solid */ :
|
|
83
|
+
mbSymmetric ? 2 /* LinkStyle.Double */ :
|
|
84
|
+
3 /* LinkStyle.OffsetDouble */;
|
|
85
85
|
},
|
|
86
86
|
radius: function (edgeIndex) {
|
|
87
87
|
var b = edges[edgeIndex];
|
|
@@ -31,7 +31,7 @@ function getIntraUnitBondCylinderBuilderProps(unit, structure, theme, props) {
|
|
|
31
31
|
var mbSymmetric = multipleBonds === 'symmetric';
|
|
32
32
|
var include = BondType.fromNames(includeTypes);
|
|
33
33
|
var exclude = BondType.fromNames(excludeTypes);
|
|
34
|
-
var ignoreComputedAromatic = ignoreBondType(include, exclude, 32 /* Computed */);
|
|
34
|
+
var ignoreComputedAromatic = ignoreBondType(include, exclude, 32 /* BondType.Flag.Computed */);
|
|
35
35
|
var vRef = Vec3(), delta = Vec3();
|
|
36
36
|
var pos = unit.conformation.invariantPosition;
|
|
37
37
|
var stub;
|
|
@@ -115,35 +115,35 @@ function getIntraUnitBondCylinderBuilderProps(unit, structure, theme, props) {
|
|
|
115
115
|
style: function (edgeIndex) {
|
|
116
116
|
var o = _order[edgeIndex];
|
|
117
117
|
var f = _flags[edgeIndex];
|
|
118
|
-
if (isBondType(f, 2 /* MetallicCoordination */) || isBondType(f, 4 /* HydrogenBond */)) {
|
|
118
|
+
if (isBondType(f, 2 /* BondType.Flag.MetallicCoordination */) || isBondType(f, 4 /* BondType.Flag.HydrogenBond */)) {
|
|
119
119
|
// show metallic coordinations and hydrogen bonds with dashed cylinders
|
|
120
|
-
return 1 /* Dashed */;
|
|
120
|
+
return 1 /* LinkStyle.Dashed */;
|
|
121
121
|
}
|
|
122
122
|
else if (o === 3) {
|
|
123
|
-
return mbOff ? 0 /* Solid */ :
|
|
124
|
-
mbSymmetric ? 4 /* Triple */ :
|
|
125
|
-
5 /* OffsetTriple */;
|
|
123
|
+
return mbOff ? 0 /* LinkStyle.Solid */ :
|
|
124
|
+
mbSymmetric ? 4 /* LinkStyle.Triple */ :
|
|
125
|
+
5 /* LinkStyle.OffsetTriple */;
|
|
126
126
|
}
|
|
127
127
|
else if (aromaticBonds) {
|
|
128
128
|
var aI = a[edgeIndex], bI = b[edgeIndex];
|
|
129
129
|
var aR = elementAromaticRingIndices.get(aI);
|
|
130
130
|
var bR = elementAromaticRingIndices.get(bI);
|
|
131
131
|
var arCount = (aR && bR) ? arrayIntersectionSize(aR, bR) : 0;
|
|
132
|
-
if (isBondType(f, 16 /* Aromatic */) || (arCount && !ignoreComputedAromatic)) {
|
|
132
|
+
if (isBondType(f, 16 /* BondType.Flag.Aromatic */) || (arCount && !ignoreComputedAromatic)) {
|
|
133
133
|
if (arCount === 2) {
|
|
134
|
-
return 8 /* MirroredAromatic */;
|
|
134
|
+
return 8 /* LinkStyle.MirroredAromatic */;
|
|
135
135
|
}
|
|
136
136
|
else if (arCount === 1 || (deloTriplets === null || deloTriplets === void 0 ? void 0 : deloTriplets.getThirdElement(aI, bI))) {
|
|
137
|
-
return 7 /* Aromatic */;
|
|
137
|
+
return 7 /* LinkStyle.Aromatic */;
|
|
138
138
|
}
|
|
139
139
|
else {
|
|
140
140
|
// case for bonds between two aromatic rings
|
|
141
141
|
}
|
|
142
142
|
}
|
|
143
143
|
}
|
|
144
|
-
return (o !== 2 || mbOff) ? 0 /* Solid */ :
|
|
145
|
-
mbSymmetric ? 2 /* Double */ :
|
|
146
|
-
3 /* OffsetDouble */;
|
|
144
|
+
return (o !== 2 || mbOff) ? 0 /* LinkStyle.Solid */ :
|
|
145
|
+
mbSymmetric ? 2 /* LinkStyle.Double */ :
|
|
146
|
+
3 /* LinkStyle.OffsetDouble */;
|
|
147
147
|
},
|
|
148
148
|
radius: function (edgeIndex) {
|
|
149
149
|
return radius(edgeIndex) * sizeAspectRatio;
|
|
@@ -37,7 +37,7 @@ function createIntraUnitBondLines(ctx, unit, structure, theme, props, lines) {
|
|
|
37
37
|
var mbSymmetric = multipleBonds === 'symmetric';
|
|
38
38
|
var include = BondType.fromNames(includeTypes);
|
|
39
39
|
var exclude = BondType.fromNames(excludeTypes);
|
|
40
|
-
var ignoreComputedAromatic = ignoreBondType(include, exclude, 32 /* Computed */);
|
|
40
|
+
var ignoreComputedAromatic = ignoreBondType(include, exclude, 32 /* BondType.Flag.Computed */);
|
|
41
41
|
var vRef = Vec3();
|
|
42
42
|
var pos = unit.conformation.invariantPosition;
|
|
43
43
|
var _a = unit.rings, elementRingIndices = _a.elementRingIndices, elementAromaticRingIndices = _a.elementAromaticRingIndices;
|
|
@@ -83,35 +83,35 @@ function createIntraUnitBondLines(ctx, unit, structure, theme, props, lines) {
|
|
|
83
83
|
style: function (edgeIndex) {
|
|
84
84
|
var o = _order[edgeIndex];
|
|
85
85
|
var f = _flags[edgeIndex];
|
|
86
|
-
if (isBondType(f, 2 /* MetallicCoordination */) || isBondType(f, 4 /* HydrogenBond */)) {
|
|
86
|
+
if (isBondType(f, 2 /* BondType.Flag.MetallicCoordination */) || isBondType(f, 4 /* BondType.Flag.HydrogenBond */)) {
|
|
87
87
|
// show metallic coordinations and hydrogen bonds with dashed cylinders
|
|
88
|
-
return 1 /* Dashed */;
|
|
88
|
+
return 1 /* LinkStyle.Dashed */;
|
|
89
89
|
}
|
|
90
90
|
else if (o === 3) {
|
|
91
|
-
return mbOff ? 0 /* Solid */ :
|
|
92
|
-
mbSymmetric ? 4 /* Triple */ :
|
|
93
|
-
5 /* OffsetTriple */;
|
|
91
|
+
return mbOff ? 0 /* LinkStyle.Solid */ :
|
|
92
|
+
mbSymmetric ? 4 /* LinkStyle.Triple */ :
|
|
93
|
+
5 /* LinkStyle.OffsetTriple */;
|
|
94
94
|
}
|
|
95
95
|
else if (aromaticBonds) {
|
|
96
96
|
var aI = a[edgeIndex], bI = b[edgeIndex];
|
|
97
97
|
var aR = elementAromaticRingIndices.get(aI);
|
|
98
98
|
var bR = elementAromaticRingIndices.get(bI);
|
|
99
99
|
var arCount = (aR && bR) ? arrayIntersectionSize(aR, bR) : 0;
|
|
100
|
-
if (isBondType(f, 16 /* Aromatic */) || (arCount && !ignoreComputedAromatic)) {
|
|
100
|
+
if (isBondType(f, 16 /* BondType.Flag.Aromatic */) || (arCount && !ignoreComputedAromatic)) {
|
|
101
101
|
if (arCount === 2) {
|
|
102
|
-
return 8 /* MirroredAromatic */;
|
|
102
|
+
return 8 /* LinkStyle.MirroredAromatic */;
|
|
103
103
|
}
|
|
104
104
|
else if (arCount === 1 || (deloTriplets === null || deloTriplets === void 0 ? void 0 : deloTriplets.getThirdElement(aI, bI))) {
|
|
105
|
-
return 7 /* Aromatic */;
|
|
105
|
+
return 7 /* LinkStyle.Aromatic */;
|
|
106
106
|
}
|
|
107
107
|
else {
|
|
108
108
|
// case for bonds between two aromatic rings
|
|
109
109
|
}
|
|
110
110
|
}
|
|
111
111
|
}
|
|
112
|
-
return (o !== 2 || mbOff) ? 0 /* Solid */ :
|
|
113
|
-
mbSymmetric ? 2 /* Double */ :
|
|
114
|
-
3 /* OffsetDouble */;
|
|
112
|
+
return (o !== 2 || mbOff) ? 0 /* LinkStyle.Solid */ :
|
|
113
|
+
mbSymmetric ? 2 /* LinkStyle.Double */ :
|
|
114
|
+
3 /* LinkStyle.OffsetDouble */;
|
|
115
115
|
},
|
|
116
116
|
radius: function (edgeIndex) {
|
|
117
117
|
location.element = elements[a[edgeIndex]];
|