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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@@ -657,7 +657,7 @@ var ClippingStructureRepresentation3DFromScript = objects_1.PluginStateTransform
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}, function (e) { return "".concat(clipping_1.Clipping.Groups.toNames(e.groups).length, " group(s)"); }, {
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script: (0, script_1.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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groups: 0 /* Clipping.Groups.Flag.None */,
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structure_1.StructureProperties.unit.operator_name(ctx.element) === operatorName);
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_this.hover(loci, 0 /* None */, 0 /* None */, tslib_1.__assign(tslib_1.__assign({}, modifiers), { shift: true }));
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if (types_1.BondType.is(f, 2 /* MetallicCoordination */) || types_1.BondType.is(f, 4 /* HydrogenBond */)) {
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return mbOff ? 0 /* Solid */ :
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else if (aromaticBonds && types_1.BondType.is(f, 16 /* Aromatic */)) {
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return 7 /* Aromatic */;
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|
+
else if (aromaticBonds && types_1.BondType.is(f, 16 /* BondType.Flag.Aromatic */)) {
|
|
131
|
+
return 7 /* LinkStyle.Aromatic */;
|
|
132
132
|
}
|
|
133
|
-
return (o !== 2 || mbOff) ? 0 /* Solid */ :
|
|
134
|
-
mbSymmetric ? 2 /* Double */ :
|
|
135
|
-
3 /* OffsetDouble */;
|
|
133
|
+
return (o !== 2 || mbOff) ? 0 /* LinkStyle.Solid */ :
|
|
134
|
+
mbSymmetric ? 2 /* LinkStyle.Double */ :
|
|
135
|
+
3 /* LinkStyle.OffsetDouble */;
|
|
136
136
|
},
|
|
137
137
|
radius: function (edgeIndex) {
|
|
138
138
|
return radius(edgeIndex) * sizeAspectRatio;
|
|
@@ -70,21 +70,21 @@ function createInterUnitBondLines(ctx, structure, theme, props, lines) {
|
|
|
70
70
|
style: function (edgeIndex) {
|
|
71
71
|
var o = edges[edgeIndex].props.order;
|
|
72
72
|
var f = mol_util_1.BitFlags.create(edges[edgeIndex].props.flag);
|
|
73
|
-
if (types_1.BondType.is(f, 2 /* MetallicCoordination */) || types_1.BondType.is(f, 4 /* HydrogenBond */)) {
|
|
73
|
+
if (types_1.BondType.is(f, 2 /* BondType.Flag.MetallicCoordination */) || types_1.BondType.is(f, 4 /* BondType.Flag.HydrogenBond */)) {
|
|
74
74
|
// show metallic coordinations and hydrogen bonds with dashed cylinders
|
|
75
|
-
return 1 /* Dashed */;
|
|
75
|
+
return 1 /* LinkStyle.Dashed */;
|
|
76
76
|
}
|
|
77
77
|
else if (o === 3) {
|
|
78
|
-
return mbOff ? 0 /* Solid */ :
|
|
79
|
-
mbSymmetric ? 4 /* Triple */ :
|
|
80
|
-
5 /* OffsetTriple */;
|
|
78
|
+
return mbOff ? 0 /* LinkStyle.Solid */ :
|
|
79
|
+
mbSymmetric ? 4 /* LinkStyle.Triple */ :
|
|
80
|
+
5 /* LinkStyle.OffsetTriple */;
|
|
81
81
|
}
|
|
82
|
-
else if (aromaticBonds && types_1.BondType.is(f, 16 /* Aromatic */)) {
|
|
83
|
-
return 7 /* Aromatic */;
|
|
82
|
+
else if (aromaticBonds && types_1.BondType.is(f, 16 /* BondType.Flag.Aromatic */)) {
|
|
83
|
+
return 7 /* LinkStyle.Aromatic */;
|
|
84
84
|
}
|
|
85
|
-
return (o !== 2 || mbOff) ? 0 /* Solid */ :
|
|
86
|
-
mbSymmetric ? 2 /* Double */ :
|
|
87
|
-
3 /* OffsetDouble */;
|
|
85
|
+
return (o !== 2 || mbOff) ? 0 /* LinkStyle.Solid */ :
|
|
86
|
+
mbSymmetric ? 2 /* LinkStyle.Double */ :
|
|
87
|
+
3 /* LinkStyle.OffsetDouble */;
|
|
88
88
|
},
|
|
89
89
|
radius: function (edgeIndex) {
|
|
90
90
|
var b = edges[edgeIndex];
|
|
@@ -34,7 +34,7 @@ function getIntraUnitBondCylinderBuilderProps(unit, structure, theme, props) {
|
|
|
34
34
|
var mbSymmetric = multipleBonds === 'symmetric';
|
|
35
35
|
var include = types_1.BondType.fromNames(includeTypes);
|
|
36
36
|
var exclude = types_1.BondType.fromNames(excludeTypes);
|
|
37
|
-
var ignoreComputedAromatic = (0, bond_1.ignoreBondType)(include, exclude, 32 /* Computed */);
|
|
37
|
+
var ignoreComputedAromatic = (0, bond_1.ignoreBondType)(include, exclude, 32 /* BondType.Flag.Computed */);
|
|
38
38
|
var vRef = (0, linear_algebra_1.Vec3)(), delta = (0, linear_algebra_1.Vec3)();
|
|
39
39
|
var pos = unit.conformation.invariantPosition;
|
|
40
40
|
var stub;
|
|
@@ -118,35 +118,35 @@ function getIntraUnitBondCylinderBuilderProps(unit, structure, theme, props) {
|
|
|
118
118
|
style: function (edgeIndex) {
|
|
119
119
|
var o = _order[edgeIndex];
|
|
120
120
|
var f = _flags[edgeIndex];
|
|
121
|
-
if (isBondType(f, 2 /* MetallicCoordination */) || isBondType(f, 4 /* HydrogenBond */)) {
|
|
121
|
+
if (isBondType(f, 2 /* BondType.Flag.MetallicCoordination */) || isBondType(f, 4 /* BondType.Flag.HydrogenBond */)) {
|
|
122
122
|
// show metallic coordinations and hydrogen bonds with dashed cylinders
|
|
123
|
-
return 1 /* Dashed */;
|
|
123
|
+
return 1 /* LinkStyle.Dashed */;
|
|
124
124
|
}
|
|
125
125
|
else if (o === 3) {
|
|
126
|
-
return mbOff ? 0 /* Solid */ :
|
|
127
|
-
mbSymmetric ? 4 /* Triple */ :
|
|
128
|
-
5 /* OffsetTriple */;
|
|
126
|
+
return mbOff ? 0 /* LinkStyle.Solid */ :
|
|
127
|
+
mbSymmetric ? 4 /* LinkStyle.Triple */ :
|
|
128
|
+
5 /* LinkStyle.OffsetTriple */;
|
|
129
129
|
}
|
|
130
130
|
else if (aromaticBonds) {
|
|
131
131
|
var aI = a[edgeIndex], bI = b[edgeIndex];
|
|
132
132
|
var aR = elementAromaticRingIndices.get(aI);
|
|
133
133
|
var bR = elementAromaticRingIndices.get(bI);
|
|
134
134
|
var arCount = (aR && bR) ? (0, array_1.arrayIntersectionSize)(aR, bR) : 0;
|
|
135
|
-
if (isBondType(f, 16 /* Aromatic */) || (arCount && !ignoreComputedAromatic)) {
|
|
135
|
+
if (isBondType(f, 16 /* BondType.Flag.Aromatic */) || (arCount && !ignoreComputedAromatic)) {
|
|
136
136
|
if (arCount === 2) {
|
|
137
|
-
return 8 /* MirroredAromatic */;
|
|
137
|
+
return 8 /* LinkStyle.MirroredAromatic */;
|
|
138
138
|
}
|
|
139
139
|
else if (arCount === 1 || (deloTriplets === null || deloTriplets === void 0 ? void 0 : deloTriplets.getThirdElement(aI, bI))) {
|
|
140
|
-
return 7 /* Aromatic */;
|
|
140
|
+
return 7 /* LinkStyle.Aromatic */;
|
|
141
141
|
}
|
|
142
142
|
else {
|
|
143
143
|
// case for bonds between two aromatic rings
|
|
144
144
|
}
|
|
145
145
|
}
|
|
146
146
|
}
|
|
147
|
-
return (o !== 2 || mbOff) ? 0 /* Solid */ :
|
|
148
|
-
mbSymmetric ? 2 /* Double */ :
|
|
149
|
-
3 /* OffsetDouble */;
|
|
147
|
+
return (o !== 2 || mbOff) ? 0 /* LinkStyle.Solid */ :
|
|
148
|
+
mbSymmetric ? 2 /* LinkStyle.Double */ :
|
|
149
|
+
3 /* LinkStyle.OffsetDouble */;
|
|
150
150
|
},
|
|
151
151
|
radius: function (edgeIndex) {
|
|
152
152
|
return radius(edgeIndex) * sizeAspectRatio;
|
|
@@ -40,7 +40,7 @@ function createIntraUnitBondLines(ctx, unit, structure, theme, props, lines) {
|
|
|
40
40
|
var mbSymmetric = multipleBonds === 'symmetric';
|
|
41
41
|
var include = types_1.BondType.fromNames(includeTypes);
|
|
42
42
|
var exclude = types_1.BondType.fromNames(excludeTypes);
|
|
43
|
-
var ignoreComputedAromatic = (0, bond_1.ignoreBondType)(include, exclude, 32 /* Computed */);
|
|
43
|
+
var ignoreComputedAromatic = (0, bond_1.ignoreBondType)(include, exclude, 32 /* BondType.Flag.Computed */);
|
|
44
44
|
var vRef = (0, linear_algebra_1.Vec3)();
|
|
45
45
|
var pos = unit.conformation.invariantPosition;
|
|
46
46
|
var _a = unit.rings, elementRingIndices = _a.elementRingIndices, elementAromaticRingIndices = _a.elementAromaticRingIndices;
|
|
@@ -86,35 +86,35 @@ function createIntraUnitBondLines(ctx, unit, structure, theme, props, lines) {
|
|
|
86
86
|
style: function (edgeIndex) {
|
|
87
87
|
var o = _order[edgeIndex];
|
|
88
88
|
var f = _flags[edgeIndex];
|
|
89
|
-
if (isBondType(f, 2 /* MetallicCoordination */) || isBondType(f, 4 /* HydrogenBond */)) {
|
|
89
|
+
if (isBondType(f, 2 /* BondType.Flag.MetallicCoordination */) || isBondType(f, 4 /* BondType.Flag.HydrogenBond */)) {
|
|
90
90
|
// show metallic coordinations and hydrogen bonds with dashed cylinders
|
|
91
|
-
return 1 /* Dashed */;
|
|
91
|
+
return 1 /* LinkStyle.Dashed */;
|
|
92
92
|
}
|
|
93
93
|
else if (o === 3) {
|
|
94
|
-
return mbOff ? 0 /* Solid */ :
|
|
95
|
-
mbSymmetric ? 4 /* Triple */ :
|
|
96
|
-
5 /* OffsetTriple */;
|
|
94
|
+
return mbOff ? 0 /* LinkStyle.Solid */ :
|
|
95
|
+
mbSymmetric ? 4 /* LinkStyle.Triple */ :
|
|
96
|
+
5 /* LinkStyle.OffsetTriple */;
|
|
97
97
|
}
|
|
98
98
|
else if (aromaticBonds) {
|
|
99
99
|
var aI = a[edgeIndex], bI = b[edgeIndex];
|
|
100
100
|
var aR = elementAromaticRingIndices.get(aI);
|
|
101
101
|
var bR = elementAromaticRingIndices.get(bI);
|
|
102
102
|
var arCount = (aR && bR) ? (0, array_1.arrayIntersectionSize)(aR, bR) : 0;
|
|
103
|
-
if (isBondType(f, 16 /* Aromatic */) || (arCount && !ignoreComputedAromatic)) {
|
|
103
|
+
if (isBondType(f, 16 /* BondType.Flag.Aromatic */) || (arCount && !ignoreComputedAromatic)) {
|
|
104
104
|
if (arCount === 2) {
|
|
105
|
-
return 8 /* MirroredAromatic */;
|
|
105
|
+
return 8 /* LinkStyle.MirroredAromatic */;
|
|
106
106
|
}
|
|
107
107
|
else if (arCount === 1 || (deloTriplets === null || deloTriplets === void 0 ? void 0 : deloTriplets.getThirdElement(aI, bI))) {
|
|
108
|
-
return 7 /* Aromatic */;
|
|
108
|
+
return 7 /* LinkStyle.Aromatic */;
|
|
109
109
|
}
|
|
110
110
|
else {
|
|
111
111
|
// case for bonds between two aromatic rings
|
|
112
112
|
}
|
|
113
113
|
}
|
|
114
114
|
}
|
|
115
|
-
return (o !== 2 || mbOff) ? 0 /* Solid */ :
|
|
116
|
-
mbSymmetric ? 2 /* Double */ :
|
|
117
|
-
3 /* OffsetDouble */;
|
|
115
|
+
return (o !== 2 || mbOff) ? 0 /* LinkStyle.Solid */ :
|
|
116
|
+
mbSymmetric ? 2 /* LinkStyle.Double */ :
|
|
117
|
+
3 /* LinkStyle.OffsetDouble */;
|
|
118
118
|
},
|
|
119
119
|
radius: function (edgeIndex) {
|
|
120
120
|
location.element = elements[a[edgeIndex]];
|
|
@@ -61,47 +61,47 @@ function createCarbohydrateSymbolMesh(ctx, structure, theme, props, mesh) {
|
|
|
61
61
|
linear_algebra_1.Mat4.setTranslation(t, center);
|
|
62
62
|
builderState.currentGroup = i * 2;
|
|
63
63
|
switch (shapeType) {
|
|
64
|
-
case 0 /* FilledSphere */:
|
|
64
|
+
case 0 /* SaccharideShape.FilledSphere */:
|
|
65
65
|
(0, sphere_1.addSphere)(builderState, center, radius, detail);
|
|
66
66
|
break;
|
|
67
|
-
case 1 /* FilledCube */:
|
|
67
|
+
case 1 /* SaccharideShape.FilledCube */:
|
|
68
68
|
linear_algebra_1.Mat4.scaleUniformly(t, t, side);
|
|
69
69
|
mesh_builder_1.MeshBuilder.addPrimitive(builderState, t, box);
|
|
70
70
|
break;
|
|
71
|
-
case 2 /* CrossedCube */:
|
|
71
|
+
case 2 /* SaccharideShape.CrossedCube */:
|
|
72
72
|
linear_algebra_1.Mat4.scaleUniformly(t, t, side);
|
|
73
73
|
mesh_builder_1.MeshBuilder.addPrimitive(builderState, t, perforatedBox);
|
|
74
74
|
linear_algebra_1.Mat4.mul(t, t, linear_algebra_1.Mat4.rotZ90X180);
|
|
75
75
|
builderState.currentGroup += 1;
|
|
76
76
|
mesh_builder_1.MeshBuilder.addPrimitive(builderState, t, perforatedBox);
|
|
77
77
|
break;
|
|
78
|
-
case 4 /* FilledCone */:
|
|
78
|
+
case 4 /* SaccharideShape.FilledCone */:
|
|
79
79
|
linear_algebra_1.Mat4.scaleUniformly(t, t, side * 1.2);
|
|
80
80
|
mesh_builder_1.MeshBuilder.addPrimitive(builderState, t, octagonalPyramid);
|
|
81
81
|
break;
|
|
82
|
-
case 5 /* DevidedCone */:
|
|
82
|
+
case 5 /* SaccharideShape.DevidedCone */:
|
|
83
83
|
linear_algebra_1.Mat4.scaleUniformly(t, t, side * 1.2);
|
|
84
84
|
mesh_builder_1.MeshBuilder.addPrimitive(builderState, t, perforatedOctagonalPyramid);
|
|
85
85
|
linear_algebra_1.Mat4.mul(t, t, linear_algebra_1.Mat4.rotZ90);
|
|
86
86
|
builderState.currentGroup += 1;
|
|
87
87
|
mesh_builder_1.MeshBuilder.addPrimitive(builderState, t, perforatedOctagonalPyramid);
|
|
88
88
|
break;
|
|
89
|
-
case 6 /* FlatBox */:
|
|
89
|
+
case 6 /* SaccharideShape.FlatBox */:
|
|
90
90
|
linear_algebra_1.Mat4.mul(t, t, linear_algebra_1.Mat4.rotZY90);
|
|
91
91
|
linear_algebra_1.Mat4.scale(t, t, linear_algebra_1.Vec3.set(sVec, side, side, side / 2));
|
|
92
92
|
mesh_builder_1.MeshBuilder.addPrimitive(builderState, t, box);
|
|
93
93
|
break;
|
|
94
|
-
case 7 /* FilledStar */:
|
|
94
|
+
case 7 /* SaccharideShape.FilledStar */:
|
|
95
95
|
linear_algebra_1.Mat4.scaleUniformly(t, t, side);
|
|
96
96
|
linear_algebra_1.Mat4.mul(t, t, linear_algebra_1.Mat4.rotZY90);
|
|
97
97
|
mesh_builder_1.MeshBuilder.addPrimitive(builderState, t, star);
|
|
98
98
|
break;
|
|
99
|
-
case 8 /* FilledDiamond */:
|
|
99
|
+
case 8 /* SaccharideShape.FilledDiamond */:
|
|
100
100
|
linear_algebra_1.Mat4.mul(t, t, linear_algebra_1.Mat4.rotZY90);
|
|
101
101
|
linear_algebra_1.Mat4.scale(t, t, linear_algebra_1.Vec3.set(sVec, side * 1.4, side * 1.4, side * 1.4));
|
|
102
102
|
mesh_builder_1.MeshBuilder.addPrimitive(builderState, t, octahedron);
|
|
103
103
|
break;
|
|
104
|
-
case 3 /* DividedDiamond */:
|
|
104
|
+
case 3 /* SaccharideShape.DividedDiamond */:
|
|
105
105
|
linear_algebra_1.Mat4.mul(t, t, linear_algebra_1.Mat4.rotZY90);
|
|
106
106
|
linear_algebra_1.Mat4.scale(t, t, linear_algebra_1.Vec3.set(sVec, side * 1.4, side * 1.4, side * 1.4));
|
|
107
107
|
mesh_builder_1.MeshBuilder.addPrimitive(builderState, t, perforatedOctahedron);
|
|
@@ -109,33 +109,33 @@ function createCarbohydrateSymbolMesh(ctx, structure, theme, props, mesh) {
|
|
|
109
109
|
builderState.currentGroup += 1;
|
|
110
110
|
mesh_builder_1.MeshBuilder.addPrimitive(builderState, t, perforatedOctahedron);
|
|
111
111
|
break;
|
|
112
|
-
case 9 /* FlatDiamond */:
|
|
112
|
+
case 9 /* SaccharideShape.FlatDiamond */:
|
|
113
113
|
linear_algebra_1.Mat4.mul(t, t, linear_algebra_1.Mat4.rotZY90);
|
|
114
114
|
linear_algebra_1.Mat4.scale(t, t, linear_algebra_1.Vec3.set(sVec, side, side / 2, side / 2));
|
|
115
115
|
mesh_builder_1.MeshBuilder.addPrimitive(builderState, t, diamondPrism);
|
|
116
116
|
break;
|
|
117
|
-
case 12 /* DiamondPrism */:
|
|
117
|
+
case 12 /* SaccharideShape.DiamondPrism */:
|
|
118
118
|
linear_algebra_1.Mat4.mul(t, t, linear_algebra_1.Mat4.rotZY90);
|
|
119
119
|
linear_algebra_1.Mat4.scale(t, t, linear_algebra_1.Vec3.set(sVec, side, side, side / 2));
|
|
120
120
|
mesh_builder_1.MeshBuilder.addPrimitive(builderState, t, diamondPrism);
|
|
121
121
|
break;
|
|
122
|
-
case 13 /* PentagonalPrism */:
|
|
123
|
-
case 11 /* Pentagon */:
|
|
122
|
+
case 13 /* SaccharideShape.PentagonalPrism */:
|
|
123
|
+
case 11 /* SaccharideShape.Pentagon */:
|
|
124
124
|
linear_algebra_1.Mat4.mul(t, t, linear_algebra_1.Mat4.rotZY90);
|
|
125
125
|
linear_algebra_1.Mat4.scale(t, t, linear_algebra_1.Vec3.set(sVec, side, side, side / 2));
|
|
126
126
|
mesh_builder_1.MeshBuilder.addPrimitive(builderState, t, pentagonalPrism);
|
|
127
127
|
break;
|
|
128
|
-
case 14 /* HexagonalPrism */:
|
|
128
|
+
case 14 /* SaccharideShape.HexagonalPrism */:
|
|
129
129
|
linear_algebra_1.Mat4.mul(t, t, linear_algebra_1.Mat4.rotZY90);
|
|
130
130
|
linear_algebra_1.Mat4.scale(t, t, linear_algebra_1.Vec3.set(sVec, side, side, side / 2));
|
|
131
131
|
mesh_builder_1.MeshBuilder.addPrimitive(builderState, t, hexagonalPrism);
|
|
132
132
|
break;
|
|
133
|
-
case 15 /* HeptagonalPrism */:
|
|
133
|
+
case 15 /* SaccharideShape.HeptagonalPrism */:
|
|
134
134
|
linear_algebra_1.Mat4.mul(t, t, linear_algebra_1.Mat4.rotZY90);
|
|
135
135
|
linear_algebra_1.Mat4.scale(t, t, linear_algebra_1.Vec3.set(sVec, side, side, side / 2));
|
|
136
136
|
mesh_builder_1.MeshBuilder.addPrimitive(builderState, t, heptagonalPrism);
|
|
137
137
|
break;
|
|
138
|
-
case 10 /* FlatHexagon */:
|
|
138
|
+
case 10 /* SaccharideShape.FlatHexagon */:
|
|
139
139
|
default:
|
|
140
140
|
linear_algebra_1.Mat4.mul(t, t, linear_algebra_1.Mat4.rotZYZ90);
|
|
141
141
|
linear_algebra_1.Mat4.scale(t, t, linear_algebra_1.Vec3.set(sVec, side / 1.5, side, side / 2));
|
|
@@ -54,7 +54,7 @@ function createCarbohydrateTerminalLinkCylinderMesh(ctx, structure, theme, props
|
|
|
54
54
|
var l = terminalLinks[edgeIndex];
|
|
55
55
|
var eI = l.elementUnit.elements[l.elementIndex];
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var beI = (0, common_1.getElementIdx)(l.elementUnit.model.atomicHierarchy.atoms.type_symbol.value(eI));
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return common_1.MetalsSet.has(beI) ? 1 /* Dashed */ : 0 /* Solid */;
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return common_1.MetalsSet.has(beI) ? 1 /* LinkStyle.Dashed */ : 0 /* LinkStyle.Solid */;
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}
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};
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var _b = (0, link_1.createLinkCylinderMesh)(ctx, builderProps, props, mesh), m = _b.mesh, boundingSphere = _b.boundingSphere;
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@@ -22,6 +22,7 @@ var color_smoothing_1 = require("../../../mol-geo/geometry/mesh/color-smoothing"
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var color_smoothing_2 = require("../../../mol-geo/geometry/texture-mesh/color-smoothing");
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var base_1 = require("../../../mol-geo/geometry/base");
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var linear_algebra_1 = require("../../../mol-math/linear-algebra");
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var debug_1 = require("../../../mol-util/debug");
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var SharedParams = tslib_1.__assign(tslib_1.__assign(tslib_1.__assign({}, gaussian_1.GaussianDensityParams), base_1.ColorSmoothingParams), { ignoreHydrogens: param_definition_1.ParamDefinition.Boolean(false), tryUseGpu: param_definition_1.ParamDefinition.Boolean(true), includeParent: param_definition_1.ParamDefinition.Boolean(false, { isHidden: true }) });
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exports.GaussianSurfaceMeshParams = tslib_1.__assign(tslib_1.__assign(tslib_1.__assign({}, units_visual_1.UnitsMeshParams), units_visual_1.UnitsTextureMeshParams), SharedParams);
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exports.StructureGaussianSurfaceMeshParams = tslib_1.__assign(tslib_1.__assign(tslib_1.__assign({}, complex_visual_1.ComplexMeshParams), complex_visual_1.ComplexTextureMeshParams), SharedParams);
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@@ -217,6 +218,8 @@ function createGaussianSurfaceTextureMesh(ctx, unit, structure, theme, props, te
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case 0:
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if (!ctx.webgl)
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throw new Error('webgl context required to create gaussian surface texture-mesh');
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if (debug_1.isTimingMode)
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ctx.webgl.timer.mark('createGaussianSurfaceTextureMesh');
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_a = ctx.webgl, namedTextures = _a.namedTextures, resources = _a.resources, _b = _a.extensions, colorBufferFloat = _b.colorBufferFloat, textureFloat = _b.textureFloat, colorBufferHalfFloat = _b.colorBufferHalfFloat, textureHalfFloat = _b.textureHalfFloat;
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if (!namedTextures[GaussianSurfaceName]) {
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namedTextures[GaussianSurfaceName] = colorBufferHalfFloat && textureHalfFloat
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@@ -232,6 +235,8 @@ function createGaussianSurfaceTextureMesh(ctx, unit, structure, theme, props, te
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axisOrder = linear_algebra_1.Vec3.create(0, 1, 2);
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buffer = textureMesh === null || textureMesh === void 0 ? void 0 : textureMesh.doubleBuffer.get();
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gv = (0, isosurface_1.extractIsosurface)(ctx.webgl, densityTextureData.texture, densityTextureData.gridDim, densityTextureData.gridTexDim, densityTextureData.gridTexScale, densityTextureData.transform, isoLevel, false, true, axisOrder, buffer === null || buffer === void 0 ? void 0 : buffer.vertex, buffer === null || buffer === void 0 ? void 0 : buffer.group, buffer === null || buffer === void 0 ? void 0 : buffer.normal);
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if (debug_1.isTimingMode)
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+
ctx.webgl.timer.markEnd('createGaussianSurfaceTextureMesh');
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boundingSphere = geometry_1.Sphere3D.expand((0, geometry_1.Sphere3D)(), unit.boundary.sphere, densityTextureData.maxRadius);
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surface = texture_mesh_1.TextureMesh.create(gv.vertexCount, 1, gv.vertexTexture, gv.groupTexture, gv.normalTexture, boundingSphere, textureMesh);
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surface.meta.resolution = densityTextureData.resolution;
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@@ -301,6 +306,8 @@ function createStructureGaussianSurfaceTextureMesh(ctx, structure, theme, props,
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case 0:
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if (!ctx.webgl)
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throw new Error('webgl context required to create structure gaussian surface texture-mesh');
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if (debug_1.isTimingMode)
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+
ctx.webgl.timer.mark('createStructureGaussianSurfaceTextureMesh');
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_a = ctx.webgl, namedTextures = _a.namedTextures, resources = _a.resources, _b = _a.extensions, colorBufferFloat = _b.colorBufferFloat, textureFloat = _b.textureFloat, colorBufferHalfFloat = _b.colorBufferHalfFloat, textureHalfFloat = _b.textureHalfFloat;
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if (!namedTextures[GaussianSurfaceName]) {
|
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namedTextures[GaussianSurfaceName] = colorBufferHalfFloat && textureHalfFloat
|
|
@@ -316,6 +323,8 @@ function createStructureGaussianSurfaceTextureMesh(ctx, structure, theme, props,
|
|
|
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axisOrder = linear_algebra_1.Vec3.create(0, 1, 2);
|
|
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buffer = textureMesh === null || textureMesh === void 0 ? void 0 : textureMesh.doubleBuffer.get();
|
|
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|
gv = (0, isosurface_1.extractIsosurface)(ctx.webgl, densityTextureData.texture, densityTextureData.gridDim, densityTextureData.gridTexDim, densityTextureData.gridTexScale, densityTextureData.transform, isoLevel, false, true, axisOrder, buffer === null || buffer === void 0 ? void 0 : buffer.vertex, buffer === null || buffer === void 0 ? void 0 : buffer.group, buffer === null || buffer === void 0 ? void 0 : buffer.normal);
|
|
326
|
+
if (debug_1.isTimingMode)
|
|
327
|
+
ctx.webgl.timer.markEnd('createStructureGaussianSurfaceTextureMesh');
|
|
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|
boundingSphere = geometry_1.Sphere3D.expand((0, geometry_1.Sphere3D)(), structure.boundary.sphere, densityTextureData.maxRadius);
|
|
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|
surface = texture_mesh_1.TextureMesh.create(gv.vertexCount, 1, gv.vertexTexture, gv.groupTexture, gv.normalTexture, boundingSphere, textureMesh);
|
|
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330
|
surface.meta.resolution = densityTextureData.resolution;
|
|
@@ -35,9 +35,9 @@ function OrientationEllipsoidMeshVisual(materialId) {
|
|
|
35
35
|
}
|
|
36
36
|
exports.OrientationEllipsoidMeshVisual = OrientationEllipsoidMeshVisual;
|
|
37
37
|
function isUnitApplicable(unit) {
|
|
38
|
-
if (structure_1.Unit.Traits.is(unit.traits, 1 /* MultiChain */))
|
|
38
|
+
if (structure_1.Unit.Traits.is(unit.traits, 1 /* Unit.Trait.MultiChain */))
|
|
39
39
|
return false;
|
|
40
|
-
if (structure_1.Unit.Traits.is(unit.traits, 2 /* Partitioned */))
|
|
40
|
+
if (structure_1.Unit.Traits.is(unit.traits, 2 /* Unit.Trait.Partitioned */))
|
|
41
41
|
return false;
|
|
42
42
|
if (structure_1.Unit.isCoarse(unit))
|
|
43
43
|
return true;
|
|
@@ -46,9 +46,9 @@ function isUnitApplicable(unit) {
|
|
|
46
46
|
unit.model.atomicHierarchy.derived.residue.moleculeType;
|
|
47
47
|
var rI = unit.residueIndex[unit.elements[0]];
|
|
48
48
|
var mt = unit.model.atomicHierarchy.derived.residue.moleculeType[rI];
|
|
49
|
-
if (mt === 3 /* Ion */)
|
|
49
|
+
if (mt === 3 /* MoleculeType.Ion */)
|
|
50
50
|
return false;
|
|
51
|
-
if (mt === 2 /* Water */)
|
|
51
|
+
if (mt === 2 /* MoleculeType.Water */)
|
|
52
52
|
return false;
|
|
53
53
|
return true;
|
|
54
54
|
}
|
|
@@ -45,7 +45,7 @@ function createPolymerDirectionWedgeMesh(ctx, unit, structure, theme, props, mes
|
|
|
45
45
|
var v = polymerTraceIt.move();
|
|
46
46
|
builderState.currentGroup = i;
|
|
47
47
|
var isNucleicType = (0, types_1.isNucleic)(v.moleculeType);
|
|
48
|
-
var isSheet = types_1.SecondaryStructureType.is(v.secStrucType, 4 /* Beta */);
|
|
48
|
+
var isSheet = types_1.SecondaryStructureType.is(v.secStrucType, 4 /* SecondaryStructureType.Flag.Beta */);
|
|
49
49
|
var tension = (isNucleicType || isSheet) ? 0.5 : 0.9;
|
|
50
50
|
var shift = isNucleicType ? 0.3 : 0.5;
|
|
51
51
|
(0, polymer_1.interpolateCurveSegment)(state, v, tension, shift);
|
|
@@ -50,8 +50,8 @@ function createPolymerTraceMesh(ctx, unit, structure, theme, props, mesh) {
|
|
|
50
50
|
var v = polymerTraceIt.move();
|
|
51
51
|
builderState.currentGroup = i;
|
|
52
52
|
var isNucleicType = (0, types_1.isNucleic)(v.moleculeType);
|
|
53
|
-
var isSheet = types_1.SecondaryStructureType.is(v.secStrucType, 4 /* Beta */);
|
|
54
|
-
var isHelix = types_1.SecondaryStructureType.is(v.secStrucType, 2 /* Helix */);
|
|
53
|
+
var isSheet = types_1.SecondaryStructureType.is(v.secStrucType, 4 /* SecondaryStructureType.Flag.Beta */);
|
|
54
|
+
var isHelix = types_1.SecondaryStructureType.is(v.secStrucType, 2 /* SecondaryStructureType.Flag.Helix */);
|
|
55
55
|
var tension = isHelix && !tubularHelices ? polymer_1.HelixTension : polymer_1.StandardTension;
|
|
56
56
|
var shift = isNucleicType ? polymer_1.NucleicShift : polymer_1.StandardShift;
|
|
57
57
|
(0, polymer_1.interpolateCurveSegment)(state, v, tension, shift);
|
|
@@ -41,7 +41,7 @@ function makeIntraBondIgnoreTest(structure, unit, props) {
|
|
|
41
41
|
var ignoreHydrogens = props.ignoreHydrogens, includeTypes = props.includeTypes, excludeTypes = props.excludeTypes;
|
|
42
42
|
var include = types_1.BondType.fromNames(includeTypes);
|
|
43
43
|
var exclude = types_1.BondType.fromNames(excludeTypes);
|
|
44
|
-
var allBondTypes = types_1.BondType.isAll(include) && 0 /* None */ === exclude;
|
|
44
|
+
var allBondTypes = types_1.BondType.isAll(include) && 0 /* BondType.Flag.None */ === exclude;
|
|
45
45
|
var child = structure.child;
|
|
46
46
|
var childUnit = child === null || child === void 0 ? void 0 : child.unitMap.get(unit.id);
|
|
47
47
|
if (child && !childUnit)
|
|
@@ -61,7 +61,7 @@ function makeInterBondIgnoreTest(structure, props) {
|
|
|
61
61
|
var ignoreHydrogens = props.ignoreHydrogens, includeTypes = props.includeTypes, excludeTypes = props.excludeTypes;
|
|
62
62
|
var include = types_1.BondType.fromNames(includeTypes);
|
|
63
63
|
var exclude = types_1.BondType.fromNames(excludeTypes);
|
|
64
|
-
var allBondTypes = types_1.BondType.isAll(include) && 0 /* None */ === exclude;
|
|
64
|
+
var allBondTypes = types_1.BondType.isAll(include) && 0 /* BondType.Flag.None */ === exclude;
|
|
65
65
|
var child = structure.child;
|
|
66
66
|
if (allBondTypes && !ignoreHydrogens && !child)
|
|
67
67
|
return;
|
|
@@ -128,9 +128,9 @@ function ensureReasonableResolution(box, props, maxCells) {
|
|
|
128
128
|
exports.ensureReasonableResolution = ensureReasonableResolution;
|
|
129
129
|
function getConformation(unit) {
|
|
130
130
|
switch (unit.kind) {
|
|
131
|
-
case 0 /* Atomic */: return unit.model.atomicConformation;
|
|
132
|
-
case 1 /* Spheres */: return unit.model.coarseConformation.spheres;
|
|
133
|
-
case 2 /* Gaussians */: return unit.model.coarseConformation.gaussians;
|
|
131
|
+
case 0 /* Unit.Kind.Atomic */: return unit.model.atomicConformation;
|
|
132
|
+
case 1 /* Unit.Kind.Spheres */: return unit.model.coarseConformation.spheres;
|
|
133
|
+
case 2 /* Unit.Kind.Gaussians */: return unit.model.coarseConformation.gaussians;
|
|
134
134
|
}
|
|
135
135
|
}
|
|
136
136
|
exports.getConformation = getConformation;
|