molstar 3.4.0 → 3.6.1
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 -197
- package/build/viewer/embedded.html +43 -43
- package/build/viewer/index.html +106 -106
- package/build/viewer/molstar.js +1 -1
- package/build/viewer/molstar.js.LICENSE.txt +12 -14
- package/lib/apps/docking-viewer/index.html +36 -36
- package/lib/apps/docking-viewer/index.js +1 -1
- package/lib/apps/viewer/app.js +1 -1
- package/lib/apps/viewer/embedded.html +43 -43
- package/lib/apps/viewer/index.html +106 -106
- package/lib/cli/chem-comp-dict/util.d.ts +20 -20
- package/lib/cli/cif2bcif/converter.js +1 -1
- package/lib/cli/cif2bcif/index.js +4 -4
- package/lib/cli/cifschema/util/cif-dic.d.ts +1 -1
- package/lib/cli/cifschema/util/cif-dic.js +7 -5
- package/lib/cli/cifschema/util/generate.d.ts +1 -1
- package/lib/cli/cifschema/util/generate.js +12 -3
- package/lib/cli/cifschema/util/schema.d.ts +3 -3
- package/lib/cli/cifschema/util/schema.js +1 -1
- package/lib/commonjs/apps/docking-viewer/index.js +2 -2
- package/lib/commonjs/apps/viewer/app.js +2 -2
- package/lib/commonjs/cli/chem-comp-dict/util.d.ts +20 -20
- package/lib/commonjs/cli/cif2bcif/converter.js +1 -1
- package/lib/commonjs/cli/cif2bcif/index.js +4 -4
- package/lib/commonjs/cli/cifschema/util/cif-dic.d.ts +1 -1
- package/lib/commonjs/cli/cifschema/util/cif-dic.js +7 -5
- package/lib/commonjs/cli/cifschema/util/generate.d.ts +1 -1
- package/lib/commonjs/cli/cifschema/util/generate.js +12 -3
- package/lib/commonjs/cli/cifschema/util/schema.d.ts +3 -3
- package/lib/commonjs/cli/cifschema/util/schema.js +1 -1
- package/lib/commonjs/examples/alpha-orbitals/index.js +2 -2
- package/lib/commonjs/examples/basic-wrapper/index.js +2 -2
- package/lib/commonjs/examples/lighting/index.js +2 -2
- package/lib/commonjs/examples/proteopedia-wrapper/index.js +2 -2
- package/lib/commonjs/extensions/anvil/behavior.d.ts +1 -0
- package/lib/commonjs/extensions/anvil/representation.d.ts +4 -0
- package/lib/commonjs/extensions/cellpack/representation.d.ts +1 -0
- 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 +1 -3
- package/lib/commonjs/extensions/dnatco/confal-pyramids/representation.d.ts +3 -0
- package/lib/commonjs/extensions/dnatco/confal-pyramids/util.js +18 -19
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/behavior.d.ts +1 -0
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/representation.d.ts +1 -0
- package/lib/commonjs/extensions/rcsb/validation-report/representation.d.ts +5 -0
- package/lib/commonjs/mol-canvas3d/canvas3d.d.ts +2 -0
- package/lib/commonjs/mol-canvas3d/helper/camera-helper.d.ts +1 -0
- package/lib/commonjs/mol-canvas3d/helper/handle-helper.d.ts +1 -0
- package/lib/commonjs/mol-canvas3d/helper/helper.d.ts +2 -0
- package/lib/commonjs/mol-canvas3d/passes/image.d.ts +1 -0
- package/lib/commonjs/mol-data/db/column.d.ts +10 -3
- package/lib/commonjs/mol-data/db/column.js +39 -17
- package/lib/commonjs/mol-geo/geometry/cylinders/cylinders.d.ts +4 -2
- package/lib/commonjs/mol-geo/geometry/cylinders/cylinders.js +2 -2
- package/lib/commonjs/mol-geo/geometry/lines/lines.d.ts +0 -1
- 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.d.ts +2 -1
- package/lib/commonjs/mol-geo/geometry/mesh/mesh.js +2 -2
- package/lib/commonjs/mol-geo/geometry/points/points.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/spheres/spheres.d.ts +2 -1
- package/lib/commonjs/mol-geo/geometry/spheres/spheres.js +2 -2
- 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 +6 -4
- package/lib/commonjs/mol-geo/geometry/texture-mesh/texture-mesh.d.ts +2 -1
- package/lib/commonjs/mol-geo/geometry/texture-mesh/texture-mesh.js +2 -2
- package/lib/commonjs/mol-gl/shader/chunks/wboit-write.glsl.d.ts +2 -2
- package/lib/commonjs/mol-gl/shader/chunks/wboit-write.glsl.js +2 -2
- 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 +2 -2
- package/lib/commonjs/mol-gl/shader/image.frag.js +2 -2
- package/lib/commonjs/mol-gl/shader/lines.frag.d.ts +2 -2
- package/lib/commonjs/mol-gl/shader/lines.frag.js +2 -2
- package/lib/commonjs/mol-gl/shader/points.frag.d.ts +2 -2
- package/lib/commonjs/mol-gl/shader/points.frag.js +2 -2
- package/lib/commonjs/mol-gl/shader/text.frag.d.ts +2 -2
- package/lib/commonjs/mol-gl/shader/text.frag.js +2 -2
- package/lib/commonjs/mol-gl/webgl/buffer.d.ts +2 -2
- package/lib/commonjs/mol-gl/webgl/buffer.js +12 -12
- package/lib/commonjs/mol-gl/webgl/context.d.ts +1 -1
- package/lib/commonjs/mol-gl/webgl/context.js +2 -2
- package/lib/commonjs/mol-gl/webgl/program.d.ts +1 -1
- package/lib/commonjs/mol-gl/webgl/program.js +10 -4
- package/lib/commonjs/mol-io/reader/cif/schema/bird.d.ts +8 -8
- package/lib/commonjs/mol-io/reader/cif/schema/bird.js +12 -11
- package/lib/commonjs/mol-io/reader/cif/schema/ccd-extras.d.ts +1 -1
- package/lib/commonjs/mol-io/reader/cif/schema/ccd.d.ts +12 -12
- package/lib/commonjs/mol-io/reader/cif/schema/ccd.js +13 -12
- package/lib/commonjs/mol-io/reader/cif/schema/mmcif-extras.d.ts +5 -5
- package/lib/commonjs/mol-io/reader/cif/schema/mmcif-extras.js +2 -2
- package/lib/commonjs/mol-io/reader/cif/schema/mmcif.d.ts +30 -26
- package/lib/commonjs/mol-io/reader/cif/schema/mmcif.js +44 -39
- package/lib/commonjs/mol-io/reader/cif/schema.d.ts +1 -1
- package/lib/commonjs/mol-io/reader/cif/schema.js +22 -2
- package/lib/commonjs/mol-io/writer/mol/encoder.js +1 -1
- 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 +2 -2
- package/lib/commonjs/mol-math/geometry/gaussian-density/gpu.d.ts +1 -1
- package/lib/commonjs/mol-math/geometry/gaussian-density/gpu.js +7 -7
- package/lib/commonjs/mol-math/geometry/gaussian-density.d.ts +2 -2
- package/lib/commonjs/mol-math/geometry/gaussian-density.js +1 -1
- package/lib/commonjs/mol-math/geometry/molecular-surface.d.ts +2 -1
- package/lib/commonjs/mol-math/geometry/molecular-surface.js +2 -2
- package/lib/commonjs/mol-math/geometry/primitives/box3d.js +2 -1
- package/lib/commonjs/mol-math/geometry/primitives/sphere3d.js +12 -6
- package/lib/commonjs/mol-model/structure/model/model.js +14 -6
- package/lib/commonjs/mol-model/structure/model/properties/common.js +1 -1
- package/lib/commonjs/mol-model/structure/model/types.d.ts +19 -17
- package/lib/commonjs/mol-model/structure/model/types.js +30 -31
- package/lib/commonjs/mol-model/structure/query/queries/generators.js +1 -1
- package/lib/commonjs/mol-model/structure/structure/properties.d.ts +1 -1
- package/lib/commonjs/mol-model/structure/structure/unit/bonds/inter-compute.js +2 -4
- package/lib/commonjs/mol-model/structure/structure/unit/bonds/intra-compute.js +1 -3
- package/lib/commonjs/mol-model/structure/structure/unit/rings.js +3 -0
- package/lib/commonjs/mol-model-formats/shape/ply.d.ts +2 -0
- package/lib/commonjs/mol-model-formats/structure/basic/entities.js +1 -1
- package/lib/commonjs/mol-model-formats/structure/basic/schema.d.ts +2 -2
- package/lib/commonjs/mol-model-formats/structure/common/component.d.ts +3 -3
- package/lib/commonjs/mol-model-formats/structure/common/component.js +46 -46
- package/lib/commonjs/mol-model-formats/structure/pdb/atom-site.d.ts +2 -2
- package/lib/commonjs/mol-model-formats/structure/pdb/atom-site.js +72 -7
- package/lib/commonjs/mol-model-formats/structure/pdb/secondary-structure.js +11 -11
- package/lib/commonjs/mol-model-formats/structure/pdb/to-cif.js +7 -2
- package/lib/commonjs/mol-model-formats/structure/property/bonds/chem_comp.js +1 -1
- package/lib/commonjs/mol-model-formats/structure/property/bonds/struct_conn.js +1 -1
- package/lib/commonjs/mol-model-props/computed/representations/interactions-inter-unit-cylinder.d.ts +1 -0
- package/lib/commonjs/mol-model-props/computed/representations/interactions-intra-unit-cylinder.d.ts +1 -0
- package/lib/commonjs/mol-model-props/computed/representations/interactions.d.ts +3 -0
- package/lib/commonjs/mol-model-props/integrative/cross-link-restraint/representation.d.ts +4 -0
- package/lib/commonjs/mol-plugin/behavior/dynamic/volume-streaming/model.d.ts +2 -3
- package/lib/commonjs/mol-plugin/behavior/dynamic/volume-streaming/util.js +4 -2
- package/lib/commonjs/mol-plugin/commands.d.ts +1 -0
- package/lib/commonjs/mol-plugin/util/viewport-screenshot.d.ts +3 -0
- package/lib/commonjs/mol-plugin-state/actions/structure.d.ts +6 -6
- package/lib/commonjs/mol-plugin-state/helpers/structure-selection-query.d.ts +1 -1
- package/lib/commonjs/mol-plugin-state/helpers/structure-selection-query.js +1 -1
- package/lib/commonjs/mol-plugin-state/transforms/representation.d.ts +6 -0
- package/lib/commonjs/mol-plugin-ui/react18.d.ts +11 -0
- package/lib/commonjs/mol-plugin-ui/react18.js +38 -0
- package/lib/commonjs/mol-plugin-ui/state/common.js +6 -7
- package/lib/commonjs/mol-plugin-ui/structure/focus.d.ts +1 -1
- package/lib/commonjs/mol-plugin-ui/structure/focus.js +2 -2
- package/lib/commonjs/mol-plugin-ui/task.d.ts +2 -21
- package/lib/commonjs/mol-plugin-ui/task.js +39 -43
- package/lib/commonjs/mol-repr/shape/loci/angle.d.ts +1 -0
- package/lib/commonjs/mol-repr/shape/loci/dihedral.d.ts +1 -0
- package/lib/commonjs/mol-repr/shape/loci/orientation.d.ts +1 -0
- package/lib/commonjs/mol-repr/shape/loci/plane.d.ts +1 -0
- package/lib/commonjs/mol-repr/shape/model/unitcell.d.ts +1 -0
- package/lib/commonjs/mol-repr/structure/complex-visual.d.ts +3 -0
- package/lib/commonjs/mol-repr/structure/params.d.ts +4 -0
- package/lib/commonjs/mol-repr/structure/registry.d.ts +10 -0
- package/lib/commonjs/mol-repr/structure/representation/backbone.d.ts +3 -0
- package/lib/commonjs/mol-repr/structure/representation/ball-and-stick.d.ts +3 -0
- package/lib/commonjs/mol-repr/structure/representation/carbohydrate.d.ts +3 -0
- package/lib/commonjs/mol-repr/structure/representation/cartoon.d.ts +3 -0
- package/lib/commonjs/mol-repr/structure/representation/ellipsoid.d.ts +3 -0
- package/lib/commonjs/mol-repr/structure/representation/gaussian-surface.d.ts +3 -0
- package/lib/commonjs/mol-repr/structure/representation/molecular-surface.d.ts +3 -0
- package/lib/commonjs/mol-repr/structure/representation/orientation.d.ts +3 -0
- package/lib/commonjs/mol-repr/structure/representation/putty.d.ts +3 -0
- package/lib/commonjs/mol-repr/structure/representation/spacefill.d.ts +3 -0
- package/lib/commonjs/mol-repr/structure/units-visual.d.ts +4 -0
- package/lib/commonjs/mol-repr/structure/visual/bond-inter-unit-cylinder.d.ts +2 -0
- package/lib/commonjs/mol-repr/structure/visual/bond-intra-unit-cylinder.d.ts +2 -0
- package/lib/commonjs/mol-repr/structure/visual/carbohydrate-link-cylinder.d.ts +1 -0
- package/lib/commonjs/mol-repr/structure/visual/carbohydrate-symbol-mesh.d.ts +1 -0
- package/lib/commonjs/mol-repr/structure/visual/carbohydrate-terminal-link-cylinder.d.ts +1 -0
- package/lib/commonjs/mol-repr/structure/visual/element-sphere.d.ts +2 -0
- package/lib/commonjs/mol-repr/structure/visual/ellipsoid-mesh.d.ts +1 -0
- package/lib/commonjs/mol-repr/structure/visual/gaussian-density-volume.js +2 -3
- package/lib/commonjs/mol-repr/structure/visual/gaussian-surface-mesh.d.ts +5 -1
- package/lib/commonjs/mol-repr/structure/visual/gaussian-surface-mesh.js +9 -9
- package/lib/commonjs/mol-repr/structure/visual/gaussian-surface-wireframe.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/gaussian-surface-wireframe.js +4 -5
- package/lib/commonjs/mol-repr/structure/visual/molecular-surface-mesh.d.ts +1 -0
- package/lib/commonjs/mol-repr/structure/visual/molecular-surface-mesh.js +3 -3
- package/lib/commonjs/mol-repr/structure/visual/molecular-surface-wireframe.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/molecular-surface-wireframe.js +4 -4
- package/lib/commonjs/mol-repr/structure/visual/nucleotide-block-mesh.d.ts +1 -0
- package/lib/commonjs/mol-repr/structure/visual/nucleotide-ring-mesh.d.ts +1 -0
- package/lib/commonjs/mol-repr/structure/visual/orientation-ellipsoid-mesh.d.ts +1 -0
- package/lib/commonjs/mol-repr/structure/visual/polymer-backbone-cylinder.d.ts +2 -0
- package/lib/commonjs/mol-repr/structure/visual/polymer-backbone-sphere.d.ts +2 -0
- package/lib/commonjs/mol-repr/structure/visual/polymer-direction-wedge.d.ts +1 -0
- package/lib/commonjs/mol-repr/structure/visual/polymer-gap-cylinder.d.ts +1 -0
- package/lib/commonjs/mol-repr/structure/visual/polymer-trace-mesh.d.ts +1 -0
- package/lib/commonjs/mol-repr/structure/visual/polymer-tube-mesh.d.ts +1 -0
- package/lib/commonjs/mol-repr/structure/visual/util/common.d.ts +1 -3
- package/lib/commonjs/mol-repr/structure/visual/util/common.js +2 -27
- package/lib/commonjs/mol-repr/util.d.ts +2 -1
- package/lib/commonjs/mol-repr/util.js +2 -2
- package/lib/commonjs/mol-repr/volume/isosurface.d.ts +5 -0
- package/lib/commonjs/mol-repr/volume/registry.d.ts +1 -0
- package/lib/commonjs/mol-script/language/builder.d.ts +1 -0
- package/lib/examples/alpha-orbitals/index.html +61 -61
- package/lib/examples/alpha-orbitals/index.js +1 -1
- package/lib/examples/basic-wrapper/index.html +137 -137
- package/lib/examples/basic-wrapper/index.js +1 -1
- package/lib/examples/lighting/index.html +88 -88
- package/lib/examples/lighting/index.js +1 -1
- package/lib/examples/proteopedia-wrapper/index.html +236 -236
- package/lib/examples/proteopedia-wrapper/index.js +1 -1
- package/lib/extensions/anvil/behavior.d.ts +1 -0
- package/lib/extensions/anvil/representation.d.ts +4 -0
- package/lib/extensions/cellpack/representation.d.ts +1 -0
- package/lib/extensions/dnatco/confal-pyramids/color.d.ts +397 -2
- package/lib/extensions/dnatco/confal-pyramids/color.js +224 -132
- package/lib/extensions/dnatco/confal-pyramids/property.js +1 -3
- package/lib/extensions/dnatco/confal-pyramids/representation.d.ts +3 -0
- package/lib/extensions/dnatco/confal-pyramids/util.js +19 -20
- package/lib/extensions/rcsb/assembly-symmetry/behavior.d.ts +1 -0
- package/lib/extensions/rcsb/assembly-symmetry/representation.d.ts +1 -0
- package/lib/extensions/rcsb/validation-report/representation.d.ts +5 -0
- package/lib/mol-canvas3d/canvas3d.d.ts +2 -0
- package/lib/mol-canvas3d/helper/camera-helper.d.ts +1 -0
- package/lib/mol-canvas3d/helper/handle-helper.d.ts +1 -0
- package/lib/mol-canvas3d/helper/helper.d.ts +2 -0
- package/lib/mol-canvas3d/passes/image.d.ts +1 -0
- package/lib/mol-data/db/column.d.ts +10 -3
- package/lib/mol-data/db/column.js +39 -18
- package/lib/mol-geo/geometry/cylinders/cylinders.d.ts +4 -2
- package/lib/mol-geo/geometry/cylinders/cylinders.js +2 -2
- package/lib/mol-geo/geometry/lines/lines.d.ts +0 -1
- package/lib/mol-geo/geometry/mesh/color-smoothing.d.ts +1 -1
- package/lib/mol-geo/geometry/mesh/color-smoothing.js +5 -3
- package/lib/mol-geo/geometry/mesh/mesh.d.ts +2 -1
- package/lib/mol-geo/geometry/mesh/mesh.js +2 -2
- package/lib/mol-geo/geometry/points/points.d.ts +1 -1
- package/lib/mol-geo/geometry/spheres/spheres.d.ts +2 -1
- package/lib/mol-geo/geometry/spheres/spheres.js +2 -2
- package/lib/mol-geo/geometry/texture-mesh/color-smoothing.d.ts +1 -1
- package/lib/mol-geo/geometry/texture-mesh/color-smoothing.js +6 -4
- package/lib/mol-geo/geometry/texture-mesh/texture-mesh.d.ts +2 -1
- package/lib/mol-geo/geometry/texture-mesh/texture-mesh.js +2 -2
- package/lib/mol-gl/shader/chunks/wboit-write.glsl.d.ts +2 -2
- package/lib/mol-gl/shader/chunks/wboit-write.glsl.js +2 -2
- 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 +2 -2
- package/lib/mol-gl/shader/image.frag.js +2 -2
- package/lib/mol-gl/shader/lines.frag.d.ts +2 -2
- package/lib/mol-gl/shader/lines.frag.js +2 -2
- package/lib/mol-gl/shader/points.frag.d.ts +2 -2
- package/lib/mol-gl/shader/points.frag.js +2 -2
- package/lib/mol-gl/shader/text.frag.d.ts +2 -2
- package/lib/mol-gl/shader/text.frag.js +2 -2
- package/lib/mol-gl/webgl/buffer.d.ts +2 -2
- package/lib/mol-gl/webgl/buffer.js +12 -12
- package/lib/mol-gl/webgl/context.d.ts +1 -1
- package/lib/mol-gl/webgl/context.js +2 -2
- package/lib/mol-gl/webgl/program.d.ts +1 -1
- package/lib/mol-gl/webgl/program.js +10 -4
- package/lib/mol-io/reader/cif/schema/bird.d.ts +8 -8
- package/lib/mol-io/reader/cif/schema/bird.js +12 -11
- package/lib/mol-io/reader/cif/schema/ccd-extras.d.ts +1 -1
- package/lib/mol-io/reader/cif/schema/ccd.d.ts +12 -12
- package/lib/mol-io/reader/cif/schema/ccd.js +13 -12
- package/lib/mol-io/reader/cif/schema/mmcif-extras.d.ts +5 -5
- package/lib/mol-io/reader/cif/schema/mmcif-extras.js +2 -2
- package/lib/mol-io/reader/cif/schema/mmcif.d.ts +30 -26
- package/lib/mol-io/reader/cif/schema/mmcif.js +44 -39
- package/lib/mol-io/reader/cif/schema.d.ts +1 -1
- package/lib/mol-io/reader/cif/schema.js +22 -2
- package/lib/mol-io/writer/mol/encoder.js +1 -1
- package/lib/mol-math/geometry/common.d.ts +2 -1
- package/lib/mol-math/geometry/common.js +1 -1
- package/lib/mol-math/geometry/gaussian-density/cpu.d.ts +1 -1
- package/lib/mol-math/geometry/gaussian-density/cpu.js +2 -2
- package/lib/mol-math/geometry/gaussian-density/gpu.d.ts +1 -1
- package/lib/mol-math/geometry/gaussian-density/gpu.js +7 -7
- package/lib/mol-math/geometry/gaussian-density.d.ts +2 -2
- package/lib/mol-math/geometry/gaussian-density.js +1 -1
- package/lib/mol-math/geometry/molecular-surface.d.ts +2 -1
- package/lib/mol-math/geometry/molecular-surface.js +2 -2
- package/lib/mol-math/geometry/primitives/box3d.js +2 -1
- package/lib/mol-math/geometry/primitives/sphere3d.js +12 -6
- package/lib/mol-model/structure/model/model.js +14 -6
- package/lib/mol-model/structure/model/properties/common.js +1 -1
- package/lib/mol-model/structure/model/types.d.ts +19 -17
- package/lib/mol-model/structure/model/types.js +30 -31
- package/lib/mol-model/structure/query/queries/generators.js +1 -1
- package/lib/mol-model/structure/structure/properties.d.ts +1 -1
- package/lib/mol-model/structure/structure/unit/bonds/inter-compute.js +2 -4
- package/lib/mol-model/structure/structure/unit/bonds/intra-compute.js +1 -3
- package/lib/mol-model/structure/structure/unit/rings.js +3 -0
- package/lib/mol-model-formats/shape/ply.d.ts +2 -0
- package/lib/mol-model-formats/structure/basic/entities.js +1 -1
- package/lib/mol-model-formats/structure/basic/schema.d.ts +2 -2
- package/lib/mol-model-formats/structure/common/component.d.ts +3 -3
- package/lib/mol-model-formats/structure/common/component.js +46 -46
- package/lib/mol-model-formats/structure/pdb/atom-site.d.ts +2 -2
- package/lib/mol-model-formats/structure/pdb/atom-site.js +72 -7
- package/lib/mol-model-formats/structure/pdb/secondary-structure.js +11 -11
- package/lib/mol-model-formats/structure/pdb/to-cif.js +7 -2
- package/lib/mol-model-formats/structure/property/bonds/chem_comp.js +1 -1
- package/lib/mol-model-formats/structure/property/bonds/struct_conn.js +1 -1
- package/lib/mol-model-props/computed/representations/interactions-inter-unit-cylinder.d.ts +1 -0
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- package/package.json +162 -160
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IC05_Upr: DefaultClassColors.IC,
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127
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IC05_Lwr: DefaultClassColors.IC,
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128
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IC06_Upr: DefaultClassColors.IC,
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IC06_Lwr: DefaultClassColors.IC,
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IC07_Upr: DefaultClassColors.IC,
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IC07_Lwr: DefaultClassColors.IC,
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OP01_Upr: DefaultClassColors.OPN,
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OP01_Lwr: DefaultClassColors.OPN,
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OP02_Upr: DefaultClassColors.OPN,
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OP02_Lwr: DefaultClassColors.OPN,
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OP03_Upr: DefaultClassColors.OPN,
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OP03_Lwr: DefaultClassColors.OPN,
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OP04_Upr: DefaultClassColors.OPN,
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OP04_Lwr: DefaultClassColors.OPN,
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OP05_Upr: DefaultClassColors.OPN,
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OP05_Lwr: DefaultClassColors.OPN,
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OP06_Upr: DefaultClassColors.OPN,
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OP06_Lwr: DefaultClassColors.OPN,
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OP07_Upr: DefaultClassColors.OPN,
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OP07_Lwr: DefaultClassColors.OPN,
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OP08_Upr: DefaultClassColors.OPN,
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OP08_Lwr: DefaultClassColors.OPN,
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OP09_Upr: DefaultClassColors.OPN,
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OP09_Lwr: DefaultClassColors.OPN,
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OP10_Upr: DefaultClassColors.OPN,
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OP10_Lwr: DefaultClassColors.OPN,
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OP11_Upr: DefaultClassColors.OPN,
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OP11_Lwr: DefaultClassColors.OPN,
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OP12_Upr: DefaultClassColors.OPN,
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OP12_Lwr: DefaultClassColors.OPN,
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OP13_Upr: DefaultClassColors.OPN,
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OP13_Lwr: DefaultClassColors.OPN,
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OP14_Upr: DefaultClassColors.OPN,
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OP14_Lwr: DefaultClassColors.OPN,
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OP15_Upr: DefaultClassColors.OPN,
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OP15_Lwr: DefaultClassColors.OPN,
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OP16_Upr: DefaultClassColors.OPN,
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OP16_Lwr: DefaultClassColors.OPN,
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OP17_Upr: DefaultClassColors.OPN,
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OP17_Lwr: DefaultClassColors.OPN,
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OP18_Upr: DefaultClassColors.OPN,
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OP18_Lwr: DefaultClassColors.OPN,
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OP19_Upr: DefaultClassColors.OPN,
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OP19_Lwr: DefaultClassColors.OPN,
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OP20_Upr: DefaultClassColors.OPN,
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OP20_Lwr: DefaultClassColors.OPN,
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OP21_Upr: DefaultClassColors.OPN,
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OP21_Lwr: DefaultClassColors.OPN,
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OP22_Upr: DefaultClassColors.OPN,
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OP22_Lwr: DefaultClassColors.OPN,
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OP23_Upr: DefaultClassColors.OPN,
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OP23_Lwr: DefaultClassColors.OPN,
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OP24_Upr: DefaultClassColors.OPN,
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OP24_Lwr: DefaultClassColors.OPN,
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OP25_Upr: DefaultClassColors.OPN,
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OP25_Lwr: DefaultClassColors.OPN,
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OP26_Upr: DefaultClassColors.OPN,
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OP26_Lwr: DefaultClassColors.OPN,
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OP27_Upr: DefaultClassColors.OPN,
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OP27_Lwr: DefaultClassColors.OPN,
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OP28_Upr: DefaultClassColors.OPN,
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OP28_Lwr: DefaultClassColors.OPN,
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OP29_Upr: DefaultClassColors.OPN,
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OP29_Lwr: DefaultClassColors.OPN,
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OP30_Upr: DefaultClassColors.OPN,
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OP30_Lwr: DefaultClassColors.OPN,
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OP31_Upr: DefaultClassColors.OPN,
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OP31_Lwr: DefaultClassColors.OPN,
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OPS1_Upr: DefaultClassColors.OPN,
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OPS1_Lwr: DefaultClassColors.OPN,
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OP1S_Upr: DefaultClassColors.OPN,
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OP1S_Lwr: DefaultClassColors.SYN,
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AAS1_Upr: DefaultClassColors.SYN,
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AAS1_Lwr: DefaultClassColors.A,
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AB1S_Upr: DefaultClassColors.A,
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AB1S_Lwr: DefaultClassColors.SYN,
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AB2S_Upr: DefaultClassColors.A,
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AB2S_Lwr: DefaultClassColors.SYN,
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BB1S_Upr: DefaultClassColors.B,
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BB1S_Lwr: DefaultClassColors.SYN,
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BB2S_Upr: DefaultClassColors.B,
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BB2S_Lwr: DefaultClassColors.SYN,
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BBS1_Upr: DefaultClassColors.SYN,
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BBS1_Lwr: DefaultClassColors.B,
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ZZ01_Upr: DefaultClassColors.Z,
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ZZ01_Lwr: DefaultClassColors.Z,
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ZZ02_Upr: DefaultClassColors.Z,
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ZZ02_Lwr: DefaultClassColors.Z,
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ZZ1S_Upr: DefaultClassColors.Z,
|
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ZZ1S_Lwr: DefaultClassColors.SYN,
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ZZ2S_Upr: DefaultClassColors.Z,
|
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ZZ2S_Lwr: DefaultClassColors.SYN,
|
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ZZS1_Upr: DefaultClassColors.SYN,
|
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ZZS1_Lwr: DefaultClassColors.Z,
|
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+
ZZS2_Upr: DefaultClassColors.SYN,
|
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|
+
ZZS2_Lwr: DefaultClassColors.Z,
|
|
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|
+
});
|
|
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|
+
export var ConfalPyramidsColorThemeParams = {
|
|
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|
+
colors: PD.MappedStatic('default', {
|
|
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|
+
'default': PD.EmptyGroup(),
|
|
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|
+
'custom': PD.Group(getColorMapParams(PyramidsColors))
|
|
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|
+
}),
|
|
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|
+
};
|
|
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|
export function getConfalPyramidsColorThemeParams(ctx) {
|
|
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|
-
return ConfalPyramidsColorThemeParams;
|
|
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|
+
return PD.clone(ConfalPyramidsColorThemeParams);
|
|
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|
}
|
|
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|
export function ConfalPyramidsColorTheme(ctx, props) {
|
|
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|
+
var colorMap = props.colors.name === 'default' ? PyramidsColors : props.colors.params;
|
|
138
234
|
function color(location, isSecondary) {
|
|
235
|
+
var _a;
|
|
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236
|
if (CPT.isLocation(location)) {
|
|
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|
-
var
|
|
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|
-
|
|
237
|
+
var _b = location.data, pyramid = _b.pyramid, isLower = _b.isLower;
|
|
238
|
+
var key = pyramid.NtC + "_".concat(isLower ? 'Lwr' : 'Upr');
|
|
239
|
+
return (_a = colorMap[key]) !== null && _a !== void 0 ? _a : ErrorColor;
|
|
142
240
|
}
|
|
143
|
-
return
|
|
241
|
+
return ErrorColor;
|
|
144
242
|
}
|
|
145
243
|
return {
|
|
146
244
|
factory: ConfalPyramidsColorTheme,
|
|
@@ -148,13 +246,7 @@ export function ConfalPyramidsColorTheme(ctx, props) {
|
|
|
148
246
|
color: color,
|
|
149
247
|
props: props,
|
|
150
248
|
description: Description,
|
|
151
|
-
legend: TableLegend(
|
|
152
|
-
var conformer = _a[0], color = _a[1];
|
|
153
|
-
return [conformer, color];
|
|
154
|
-
}).concat([
|
|
155
|
-
['Error', ErrorColor],
|
|
156
|
-
['Unknown', DefaultColor]
|
|
157
|
-
]))
|
|
249
|
+
legend: TableLegend(ObjectKeys(colorMap).map(function (k) { return [k.replace('_', ' '), colorMap[k]]; }).concat([['Error', ErrorColor]])),
|
|
158
250
|
};
|
|
159
251
|
}
|
|
160
252
|
export var ConfalPyramidsColorThemeProvider = {
|
|
@@ -112,10 +112,8 @@ function createPyramidsFromCif(model, steps, stepsSummary) {
|
|
|
112
112
|
throw new Error('Inconsistent mmCIF data');
|
|
113
113
|
for (var i = 0; i < _rowCount; i++) {
|
|
114
114
|
var model_num = PDB_model_number.value(i);
|
|
115
|
-
if (model_num !== model.modelNum)
|
|
115
|
+
if (model_num !== model.modelNum)
|
|
116
116
|
hasMultipleModels = true;
|
|
117
|
-
continue; // We are only interested in data for the current model
|
|
118
|
-
}
|
|
119
117
|
var _a = getNtCAndConfalScore(id.value(i), i, stepsSummary), _NtC = _a._NtC, _confal_score = _a._confal_score;
|
|
120
118
|
var pyramid = {
|
|
121
119
|
PDB_model_number: model_num,
|
|
@@ -17,6 +17,7 @@ export declare const ConfalPyramidsParams: {
|
|
|
17
17
|
flatShaded: PD.BooleanParam;
|
|
18
18
|
ignoreLight: PD.BooleanParam;
|
|
19
19
|
xrayShaded: PD.BooleanParam;
|
|
20
|
+
allowTransparentBackfaces: PD.BooleanParam;
|
|
20
21
|
bumpFrequency: PD.Numeric;
|
|
21
22
|
bumpAmplitude: PD.Numeric;
|
|
22
23
|
alpha: PD.Numeric;
|
|
@@ -46,6 +47,7 @@ export declare function getConfalPyramidsParams(ctx: ThemeRegistryContext, struc
|
|
|
46
47
|
flatShaded: PD.BooleanParam;
|
|
47
48
|
ignoreLight: PD.BooleanParam;
|
|
48
49
|
xrayShaded: PD.BooleanParam;
|
|
50
|
+
allowTransparentBackfaces: PD.BooleanParam;
|
|
49
51
|
bumpFrequency: PD.Numeric;
|
|
50
52
|
bumpAmplitude: PD.Numeric;
|
|
51
53
|
alpha: PD.Numeric;
|
|
@@ -76,6 +78,7 @@ export declare const ConfalPyramidsRepresentationProvider: StructureRepresentati
|
|
|
76
78
|
flatShaded: PD.BooleanParam;
|
|
77
79
|
ignoreLight: PD.BooleanParam;
|
|
78
80
|
xrayShaded: PD.BooleanParam;
|
|
81
|
+
allowTransparentBackfaces: PD.BooleanParam;
|
|
79
82
|
bumpFrequency: PD.Numeric;
|
|
80
83
|
bumpAmplitude: PD.Numeric;
|
|
81
84
|
alpha: PD.Numeric;
|
|
@@ -6,7 +6,7 @@
|
|
|
6
6
|
*/
|
|
7
7
|
import { __extends } from "tslib";
|
|
8
8
|
import { ConfalPyramidsProvider } from './property';
|
|
9
|
-
import {
|
|
9
|
+
import { Segmentation } from '../../../mol-data/int';
|
|
10
10
|
import { Vec3 } from '../../../mol-math/linear-algebra';
|
|
11
11
|
import { StructureElement, StructureProperties } from '../../../mol-model/structure';
|
|
12
12
|
export var ConfalPyramidsUtil;
|
|
@@ -30,22 +30,17 @@ export var ConfalPyramidsUtil;
|
|
|
30
30
|
return prop.data.hasMultipleModels;
|
|
31
31
|
}
|
|
32
32
|
ConfalPyramidsUtil.hasMultipleModels = hasMultipleModels;
|
|
33
|
-
function
|
|
34
|
-
var loc = StructureElement.Location.create(structure, unit, -1);
|
|
35
|
-
var uIFirst = OrderedSet.indexOf(unit.elements, eIFirst);
|
|
36
|
-
var uILast = OrderedSet.indexOf(unit.elements, eILast);
|
|
33
|
+
function getPossibleAltIds(residue, structure, unit) {
|
|
37
34
|
var possibleAltIds = [];
|
|
38
|
-
|
|
39
|
-
|
|
35
|
+
var loc = StructureElement.Location.create(structure, unit, -1);
|
|
36
|
+
for (var rI = residue.start; rI <= residue.end - 1; rI++) {
|
|
37
|
+
loc.element = unit.elements[rI];
|
|
40
38
|
var altId = StructureProperties.atom.label_alt_id(loc);
|
|
41
39
|
if (altId !== '' && !possibleAltIds.includes(altId))
|
|
42
40
|
possibleAltIds.push(altId);
|
|
43
41
|
}
|
|
44
42
|
return possibleAltIds;
|
|
45
43
|
}
|
|
46
|
-
function getPossibleAltIdsResidue(residue, structure, unit) {
|
|
47
|
-
return getPossibleAltIdsIndices(unit.elements[residue.start], unit.elements[residue.end - 1], structure, unit);
|
|
48
|
-
}
|
|
49
44
|
var Utility = /** @class */ (function () {
|
|
50
45
|
function Utility(unit) {
|
|
51
46
|
var prop = ConfalPyramidsProvider.get(unit.model).value;
|
|
@@ -86,18 +81,22 @@ export var ConfalPyramidsUtil;
|
|
|
86
81
|
return _this;
|
|
87
82
|
}
|
|
88
83
|
UnitWalker.prototype.getAtomIndices = function (names, residue) {
|
|
89
|
-
var rI = residue.start;
|
|
90
|
-
var rILast = residue.end - 1;
|
|
91
84
|
var indices = [];
|
|
92
|
-
|
|
93
|
-
|
|
94
|
-
|
|
85
|
+
var loc = StructureElement.Location.create(this.structure, this.unit, -1);
|
|
86
|
+
for (var rI = residue.start; rI <= residue.end - 1; rI++) {
|
|
87
|
+
loc.element = this.unit.elements[rI];
|
|
95
88
|
var thisName = StructureProperties.atom.label_atom_id(loc);
|
|
96
89
|
if (names.includes(thisName))
|
|
97
|
-
indices.push(
|
|
90
|
+
indices.push(loc.element);
|
|
91
|
+
}
|
|
92
|
+
if (indices.length === 0) {
|
|
93
|
+
var namesStr = '';
|
|
94
|
+
for (var _i = 0, names_1 = names; _i < names_1.length; _i++) {
|
|
95
|
+
var n = names_1[_i];
|
|
96
|
+
namesStr += "".concat(n, " ");
|
|
97
|
+
}
|
|
98
|
+
throw new Error("Element [".concat(namesStr, "] not found on residue ").concat(residue.index));
|
|
98
99
|
}
|
|
99
|
-
if (indices.length === 0)
|
|
100
|
-
throw new Error("Element ".concat(name, " not found on residue ").concat(residue.index));
|
|
101
100
|
return indices;
|
|
102
101
|
};
|
|
103
102
|
UnitWalker.prototype.getAtomPositions = function (indices) {
|
|
@@ -201,10 +200,10 @@ export var ConfalPyramidsUtil;
|
|
|
201
200
|
return altPos;
|
|
202
201
|
};
|
|
203
202
|
UnitWalker.prototype.step = function (residue) {
|
|
204
|
-
var firstPossibleAltIds =
|
|
203
|
+
var firstPossibleAltIds = getPossibleAltIds(residue, this.structure, this.unit);
|
|
205
204
|
var firstAtoms = this.processFirstResidue(residue, firstPossibleAltIds);
|
|
206
205
|
residue = this.residueIt.move();
|
|
207
|
-
var secondPossibleAltIds =
|
|
206
|
+
var secondPossibleAltIds = getPossibleAltIds(residue, this.structure, this.unit);
|
|
208
207
|
var secondAtoms = this.processSecondResidue(residue, secondPossibleAltIds);
|
|
209
208
|
return { firstAtoms: firstAtoms, secondAtoms: secondAtoms };
|
|
210
209
|
};
|
|
@@ -24,6 +24,7 @@ declare const AssemblySymmetry3D: StateTransformer<PluginStateObject.Molecule.St
|
|
|
24
24
|
flatShaded: boolean;
|
|
25
25
|
ignoreLight: boolean;
|
|
26
26
|
xrayShaded: boolean;
|
|
27
|
+
allowTransparentBackfaces: boolean;
|
|
27
28
|
bumpFrequency: number;
|
|
28
29
|
bumpAmplitude: number;
|
|
29
30
|
alpha: number;
|
|
@@ -16,6 +16,7 @@ export declare const AssemblySymmetryParams: {
|
|
|
16
16
|
flatShaded: PD.BooleanParam;
|
|
17
17
|
ignoreLight: PD.BooleanParam;
|
|
18
18
|
xrayShaded: PD.BooleanParam;
|
|
19
|
+
allowTransparentBackfaces: PD.BooleanParam;
|
|
19
20
|
bumpFrequency: PD.Numeric;
|
|
20
21
|
bumpAmplitude: PD.Numeric;
|
|
21
22
|
alpha: PD.Numeric;
|
|
@@ -31,6 +31,7 @@ export declare const IntraUnitClashParams: {
|
|
|
31
31
|
flatShaded: PD.BooleanParam;
|
|
32
32
|
ignoreLight: PD.BooleanParam;
|
|
33
33
|
xrayShaded: PD.BooleanParam;
|
|
34
|
+
allowTransparentBackfaces: PD.BooleanParam;
|
|
34
35
|
bumpFrequency: PD.Numeric;
|
|
35
36
|
bumpAmplitude: PD.Numeric;
|
|
36
37
|
alpha: PD.Numeric;
|
|
@@ -73,6 +74,7 @@ export declare const InterUnitClashParams: {
|
|
|
73
74
|
flatShaded: PD.BooleanParam;
|
|
74
75
|
ignoreLight: PD.BooleanParam;
|
|
75
76
|
xrayShaded: PD.BooleanParam;
|
|
77
|
+
allowTransparentBackfaces: PD.BooleanParam;
|
|
76
78
|
bumpFrequency: PD.Numeric;
|
|
77
79
|
bumpAmplitude: PD.Numeric;
|
|
78
80
|
alpha: PD.Numeric;
|
|
@@ -116,6 +118,7 @@ export declare const ClashesParams: {
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flatShaded: PD.BooleanParam;
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ignoreLight: PD.BooleanParam;
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xrayShaded: PD.BooleanParam;
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allowTransparentBackfaces: PD.BooleanParam;
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bumpFrequency: PD.Numeric;
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bumpAmplitude: PD.Numeric;
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alpha: PD.Numeric;
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@@ -158,6 +161,7 @@ export declare function getClashesParams(ctx: ThemeRegistryContext, structure: S
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flatShaded: PD.BooleanParam;
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ignoreLight: PD.BooleanParam;
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xrayShaded: PD.BooleanParam;
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allowTransparentBackfaces: PD.BooleanParam;
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bumpFrequency: PD.Numeric;
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bumpAmplitude: PD.Numeric;
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alpha: PD.Numeric;
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@@ -201,6 +205,7 @@ export declare const ClashesRepresentationProvider: StructureRepresentationProvi
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flatShaded: PD.BooleanParam;
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ignoreLight: PD.BooleanParam;
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xrayShaded: PD.BooleanParam;
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allowTransparentBackfaces: PD.BooleanParam;
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bumpFrequency: PD.Numeric;
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bumpAmplitude: PD.Numeric;
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alpha: PD.Numeric;
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@@ -166,6 +166,7 @@ export declare const Canvas3DParams: {
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flipSided: any;
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flatShaded: any;
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xrayShaded: any;
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allowTransparentBackfaces: any;
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bumpFrequency: any;
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bumpAmplitude: any;
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quality: any;
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@@ -319,6 +320,7 @@ export declare const DefaultCanvas3DParams: PD.Values<{
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flipSided: any;
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flatShaded: any;
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xrayShaded: any;
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allowTransparentBackfaces: any;
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bumpFrequency: any;
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bumpAmplitude: any;
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quality: any;
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@@ -22,6 +22,7 @@ export declare const CameraHelperParams: {
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flipSided: boolean;
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flatShaded: boolean;
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xrayShaded: boolean;
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allowTransparentBackfaces: boolean;
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bumpFrequency: number;
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bumpAmplitude: number;
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quality: "auto" | "medium" | "high" | "low" | "custom" | "highest" | "higher" | "lower" | "lowest";
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@@ -24,6 +24,7 @@ export declare const HandleHelperParams: {
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flipSided: boolean;
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flatShaded: boolean;
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xrayShaded: boolean;
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allowTransparentBackfaces: boolean;
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bumpFrequency: number;
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bumpAmplitude: number;
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quality: "auto" | "medium" | "high" | "low" | "custom" | "highest" | "higher" | "lower" | "lowest";
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@@ -33,6 +33,7 @@ export declare const HelperParams: {
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flipSided: any;
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flatShaded: any;
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xrayShaded: any;
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allowTransparentBackfaces: any;
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bumpFrequency: any;
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bumpAmplitude: any;
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quality: any;
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@@ -65,6 +66,7 @@ export declare const DefaultHelperProps: PD.Values<{
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flipSided: any;
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flatShaded: any;
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xrayShaded: any;
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allowTransparentBackfaces: any;
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bumpFrequency: any;
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bumpAmplitude: any;
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quality: any;
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