molstar 3.0.0-dev.7 → 3.0.1
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 +194 -187
- package/build/viewer/embedded.html +43 -43
- package/build/viewer/index.html +106 -102
- package/build/viewer/molstar.js +1 -1
- package/lib/apps/docking-viewer/index.html +36 -36
- package/lib/apps/viewer/app.d.ts +230 -0
- package/lib/apps/viewer/app.js +528 -0
- package/lib/apps/viewer/embedded.html +43 -43
- package/lib/apps/viewer/index.d.ts +2 -224
- package/lib/apps/viewer/index.html +106 -102
- package/lib/apps/viewer/index.js +2 -507
- package/lib/commonjs/apps/docking-viewer/viewport.d.ts +2 -2
- package/lib/commonjs/apps/viewer/app.d.ts +230 -0
- package/lib/commonjs/apps/viewer/app.js +534 -0
- package/lib/commonjs/apps/viewer/index.d.ts +2 -224
- package/lib/commonjs/apps/viewer/index.js +2 -510
- package/lib/commonjs/extensions/anvil/behavior.d.ts +2 -2
- package/lib/commonjs/extensions/anvil/representation.d.ts +5 -5
- package/lib/commonjs/extensions/cellpack/representation.d.ts +2 -2
- package/lib/commonjs/extensions/dnatco/confal-pyramids/behavior.d.ts +1 -1
- package/lib/commonjs/extensions/dnatco/confal-pyramids/representation.d.ts +3 -3
- package/lib/commonjs/extensions/model-archive/quality-assessment/behavior.d.ts +2 -2
- package/lib/commonjs/extensions/model-export/export.d.ts +9 -0
- package/lib/commonjs/extensions/model-export/index.d.ts +7 -0
- package/lib/commonjs/extensions/model-export/ui.d.ts +11 -0
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/behavior.d.ts +5 -5
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/color.d.ts +2 -2
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/representation.d.ts +1 -1
- package/lib/commonjs/extensions/rcsb/validation-report/behavior.d.ts +3 -3
- package/lib/commonjs/extensions/rcsb/validation-report/representation.d.ts +5 -5
- package/lib/commonjs/mol-canvas3d/canvas3d.d.ts +17 -9
- package/lib/commonjs/mol-canvas3d/canvas3d.js +32 -28
- package/lib/commonjs/mol-canvas3d/controls/trackball.d.ts +9 -4
- package/lib/commonjs/mol-canvas3d/helper/camera-helper.d.ts +1 -1
- package/lib/commonjs/mol-canvas3d/helper/handle-helper.d.ts +1 -1
- package/lib/commonjs/mol-canvas3d/helper/interaction-events.js +1 -1
- package/lib/commonjs/mol-canvas3d/passes/draw.d.ts +14 -2
- package/lib/commonjs/mol-canvas3d/passes/draw.js +19 -18
- package/lib/commonjs/mol-canvas3d/passes/image.d.ts +2 -2
- package/lib/commonjs/mol-canvas3d/passes/image.js +3 -2
- package/lib/commonjs/mol-canvas3d/passes/multi-sample.d.ts +9 -2
- package/lib/commonjs/mol-canvas3d/passes/multi-sample.js +14 -12
- package/lib/commonjs/mol-canvas3d/passes/pick.js +3 -3
- package/lib/commonjs/mol-canvas3d/passes/postprocessing.d.ts +2 -2
- package/lib/commonjs/mol-geo/geometry/base.d.ts +5 -5
- package/lib/commonjs/mol-geo/geometry/color-data.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/cylinders/cylinders.d.ts +3 -3
- package/lib/commonjs/mol-geo/geometry/direct-volume/direct-volume.d.ts +6 -39
- package/lib/commonjs/mol-geo/geometry/image/image.d.ts +3 -3
- package/lib/commonjs/mol-geo/geometry/lines/lines.d.ts +1 -2
- package/lib/commonjs/mol-geo/geometry/mesh/mesh.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/points/points.d.ts +4 -4
- package/lib/commonjs/mol-geo/geometry/spheres/spheres.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/text/text.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/texture-mesh/texture-mesh.d.ts +1 -1
- package/lib/commonjs/mol-gl/renderable/image.d.ts +1 -0
- package/lib/commonjs/mol-gl/renderer.d.ts +2 -2
- package/lib/commonjs/mol-gl/renderer.js +15 -22
- package/lib/commonjs/mol-gl/scene.d.ts +1 -1
- package/lib/commonjs/mol-model/loci.d.ts +20 -20
- package/lib/commonjs/mol-model/shape/shape.d.ts +1 -1
- package/lib/commonjs/mol-model/structure/export/mmcif.d.ts +1 -1
- package/lib/commonjs/mol-model/structure/model/properties/coarse/hierarchy.d.ts +1 -1
- package/lib/commonjs/mol-model/structure/model/properties/coarse/hierarchy.js +24 -2
- package/lib/commonjs/mol-model/structure/structure/properties.d.ts +3 -2
- package/lib/commonjs/mol-model/structure/structure/unit/bonds/inter-compute.d.ts +1 -1
- package/lib/commonjs/mol-model/structure/structure/unit/bonds/intra-compute.d.ts +1 -1
- package/lib/commonjs/mol-model/structure/structure/unit.d.ts +4 -4
- package/lib/commonjs/mol-model/volume/volume.d.ts +7 -0
- package/lib/commonjs/mol-model/volume/volume.js +18 -0
- package/lib/commonjs/mol-model-formats/shape/ply.d.ts +6 -6
- package/lib/commonjs/mol-model-formats/structure/basic/atomic.d.ts +2 -2
- package/lib/commonjs/mol-model-formats/structure/basic/coarse.d.ts +1 -1
- package/lib/commonjs/mol-model-formats/structure/basic/entities.d.ts +2 -1
- package/lib/commonjs/mol-model-formats/structure/basic/properties.d.ts +6 -1
- package/lib/commonjs/mol-model-formats/structure/mol.d.ts +2 -1
- package/lib/commonjs/mol-model-formats/structure/mol2.d.ts +1 -1
- package/lib/commonjs/mol-model-formats/structure/property/bonds/index-pair.d.ts +18 -1
- package/lib/commonjs/mol-model-props/common/custom-property.d.ts +1 -1
- package/lib/commonjs/mol-model-props/computed/interactions/common.d.ts +1 -1
- package/lib/commonjs/mol-model-props/computed/interactions/common.js +16 -24
- package/lib/commonjs/mol-model-props/computed/representations/interactions-inter-unit-cylinder.d.ts +2 -2
- package/lib/commonjs/mol-model-props/computed/representations/interactions-inter-unit-cylinder.js +44 -18
- package/lib/commonjs/mol-model-props/computed/representations/interactions-intra-unit-cylinder.d.ts +2 -2
- package/lib/commonjs/mol-model-props/computed/representations/interactions-intra-unit-cylinder.js +38 -13
- package/lib/commonjs/mol-model-props/computed/representations/interactions.d.ts +3 -3
- package/lib/commonjs/mol-model-props/integrative/cross-link-restraint/representation.d.ts +4 -4
- package/lib/commonjs/mol-model-props/sequence/themes/best-database-mapping.d.ts +2 -2
- package/lib/commonjs/mol-plugin/animation-loop.d.ts +2 -0
- package/lib/commonjs/mol-plugin/behavior/behavior.d.ts +1 -1
- package/lib/commonjs/mol-plugin/behavior/dynamic/representation.d.ts +2 -2
- package/lib/commonjs/mol-plugin/behavior/dynamic/selection/structure-focus-representation.d.ts +1 -1
- package/lib/commonjs/mol-plugin/behavior/dynamic/volume-streaming/behavior.d.ts +4 -4
- package/lib/commonjs/mol-plugin/behavior/dynamic/volume-streaming/model.d.ts +2 -3
- package/lib/commonjs/mol-plugin/behavior/dynamic/volume-streaming/transformers.d.ts +4 -4
- package/lib/commonjs/mol-plugin/commands.d.ts +8 -4
- package/lib/commonjs/mol-plugin/config.d.ts +1 -2
- package/lib/commonjs/mol-plugin/config.js +4 -25
- package/lib/commonjs/mol-plugin/layout.d.ts +4 -4
- package/lib/commonjs/mol-plugin/spec.d.ts +1 -1
- package/lib/commonjs/mol-plugin/spec.js +3 -1
- package/lib/commonjs/mol-plugin/util/viewport-screenshot.d.ts +3 -3
- package/lib/commonjs/mol-plugin-state/actions/file.d.ts +3 -2
- package/lib/commonjs/mol-plugin-state/actions/structure.d.ts +2 -1
- package/lib/commonjs/mol-plugin-state/actions/volume.d.ts +1 -1
- package/lib/commonjs/mol-plugin-state/actions/volume.js +3 -3
- package/lib/commonjs/mol-plugin-state/animation/built-in/camera-rock.d.ts +16 -0
- package/lib/commonjs/mol-plugin-state/animation/built-in/camera-spin.d.ts +1 -1
- package/lib/commonjs/mol-plugin-state/animation/built-in/model-index.d.ts +2 -2
- package/lib/commonjs/mol-plugin-state/animation/model.d.ts +4 -0
- package/lib/commonjs/mol-plugin-state/builder/structure/hierarchy-preset.d.ts +11 -11
- package/lib/commonjs/mol-plugin-state/builder/structure/hierarchy.d.ts +6 -6
- package/lib/commonjs/mol-plugin-state/builder/structure/representation-preset.d.ts +179 -13
- package/lib/commonjs/mol-plugin-state/builder/structure/representation.d.ts +1 -1
- package/lib/commonjs/mol-plugin-state/formats/volume.d.ts +10 -10
- package/lib/commonjs/mol-plugin-state/formats/volume.js +1 -11
- package/lib/commonjs/mol-plugin-state/helpers/root-structure.d.ts +5 -5
- package/lib/commonjs/mol-plugin-state/helpers/structure-component.d.ts +2 -2
- package/lib/commonjs/mol-plugin-state/manager/animation.d.ts +5 -1
- package/lib/commonjs/mol-plugin-state/manager/interactivity.d.ts +1 -1
- package/lib/commonjs/mol-plugin-state/manager/structure/component.d.ts +1 -1
- package/lib/commonjs/mol-plugin-state/transforms/data.d.ts +1 -1
- package/lib/commonjs/mol-plugin-state/transforms/model.d.ts +7 -7
- package/lib/commonjs/mol-plugin-state/transforms/representation.d.ts +13 -13
- package/lib/commonjs/mol-plugin-ui/structure/measurements.d.ts +1 -1
- package/lib/commonjs/mol-plugin-ui/structure/selection.d.ts +1 -1
- package/lib/commonjs/mol-plugin-ui/viewport/simple-settings.d.ts +1 -1
- package/lib/commonjs/mol-repr/shape/loci/angle.d.ts +2 -2
- package/lib/commonjs/mol-repr/shape/loci/common.d.ts +2 -2
- package/lib/commonjs/mol-repr/shape/loci/dihedral.d.ts +2 -2
- package/lib/commonjs/mol-repr/shape/loci/distance.d.ts +2 -2
- package/lib/commonjs/mol-repr/shape/loci/label.d.ts +2 -2
- package/lib/commonjs/mol-repr/shape/loci/orientation.d.ts +2 -2
- package/lib/commonjs/mol-repr/shape/loci/plane.d.ts +1 -1
- package/lib/commonjs/mol-repr/shape/model/unitcell.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/complex-visual.d.ts +8 -26
- package/lib/commonjs/mol-repr/structure/params.d.ts +11 -29
- package/lib/commonjs/mol-repr/structure/registry.d.ts +26 -44
- package/lib/commonjs/mol-repr/structure/representation/backbone.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/representation/ball-and-stick.d.ts +6 -6
- package/lib/commonjs/mol-repr/structure/representation/carbohydrate.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/representation/cartoon.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/representation/ellipsoid.d.ts +6 -6
- package/lib/commonjs/mol-repr/structure/representation/gaussian-surface.d.ts +9 -9
- package/lib/commonjs/mol-repr/structure/representation/gaussian-volume.d.ts +7 -61
- package/lib/commonjs/mol-repr/structure/representation/label.d.ts +9 -9
- package/lib/commonjs/mol-repr/structure/representation/line.d.ts +9 -9
- package/lib/commonjs/mol-repr/structure/representation/molecular-surface.d.ts +9 -9
- package/lib/commonjs/mol-repr/structure/representation/orientation.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/representation/point.d.ts +6 -6
- package/lib/commonjs/mol-repr/structure/representation/putty.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/representation/spacefill.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/units-visual.d.ts +11 -29
- package/lib/commonjs/mol-repr/structure/visual/bond-inter-unit-cylinder.d.ts +4 -4
- package/lib/commonjs/mol-repr/structure/visual/bond-inter-unit-line.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/bond-intra-unit-cylinder.d.ts +4 -4
- package/lib/commonjs/mol-repr/structure/visual/bond-intra-unit-line.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/carbohydrate-link-cylinder.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/carbohydrate-symbol-mesh.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/carbohydrate-terminal-link-cylinder.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/element-cross.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/element-point.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/element-sphere.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/ellipsoid-mesh.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/gaussian-density-volume.d.ts +4 -40
- package/lib/commonjs/mol-repr/structure/visual/gaussian-surface-mesh.d.ts +12 -12
- package/lib/commonjs/mol-repr/structure/visual/gaussian-surface-wireframe.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/label-text.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/visual/molecular-surface-mesh.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/visual/molecular-surface-wireframe.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/nucleotide-block-mesh.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/nucleotide-ring-mesh.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/orientation-ellipsoid-mesh.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/polymer-backbone-cylinder.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/polymer-backbone-sphere.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/polymer-direction-wedge.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/polymer-gap-cylinder.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/polymer-trace-mesh.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/polymer-tube-mesh.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/util/bond.d.ts +7 -7
- package/lib/commonjs/mol-repr/structure/visual/util/bond.js +5 -4
- package/lib/commonjs/mol-repr/structure/visual/util/common.d.ts +4 -3
- package/lib/commonjs/mol-repr/structure/visual/util/gaussian.d.ts +7 -6
- package/lib/commonjs/mol-repr/structure/visual/util/molecular-surface.d.ts +2 -1
- package/lib/commonjs/mol-repr/visual.d.ts +1 -1
- package/lib/commonjs/mol-repr/volume/direct-volume.d.ts +9 -63
- package/lib/commonjs/mol-repr/volume/isosurface.d.ts +12 -12
- package/lib/commonjs/mol-repr/volume/registry.d.ts +9 -27
- package/lib/commonjs/mol-repr/volume/representation.d.ts +1 -1
- package/lib/commonjs/mol-repr/volume/slice.d.ts +12 -12
- package/lib/commonjs/mol-state/tree/immutable.d.ts +18 -0
- package/lib/commonjs/mol-state/tree/transient.d.ts +3 -4
- package/lib/commonjs/mol-theme/color/atom-id.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/chain-id.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/element-index.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/element-symbol.d.ts +287 -1
- package/lib/commonjs/mol-theme/color/element-symbol.js +25 -15
- package/lib/commonjs/mol-theme/color/entity-id.d.ts +3 -3
- package/lib/commonjs/mol-theme/color/entity-id.js +29 -5
- package/lib/commonjs/mol-theme/color/entity-source.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/illustrative.d.ts +100 -29
- package/lib/commonjs/mol-theme/color/illustrative.js +26 -7
- package/lib/commonjs/mol-theme/color/model-index.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/molecule-type.d.ts +19 -1
- package/lib/commonjs/mol-theme/color/operator-hkl.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/operator-name.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/polymer-id.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/polymer-index.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/residue-name.d.ts +77 -1
- package/lib/commonjs/mol-theme/color/secondary-structure.d.ts +27 -1
- package/lib/commonjs/mol-theme/color/unit-index.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/volume-value.d.ts +17 -0
- package/lib/commonjs/mol-theme/color.d.ts +266 -25
- package/lib/commonjs/mol-theme/color.js +2 -0
- package/lib/commonjs/mol-util/clip.d.ts +1 -1
- package/lib/commonjs/mol-util/color/palette.d.ts +3 -3
- package/lib/commonjs/mol-util/color/params.d.ts +10 -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 +7 -3
- package/lib/examples/lighting/index.html +88 -88
- package/lib/examples/proteopedia-wrapper/index.html +236 -236
- package/lib/examples/proteopedia-wrapper/index.js +7 -1
- package/lib/extensions/anvil/representation.js +1 -1
- package/lib/extensions/geo-export/mesh-exporter.js +4 -4
- package/lib/extensions/model-export/export.d.ts +9 -0
- package/lib/extensions/model-export/export.js +125 -0
- package/lib/extensions/model-export/index.d.ts +7 -0
- package/lib/extensions/model-export/index.js +33 -0
- package/lib/extensions/model-export/ui.d.ts +11 -0
- package/lib/extensions/model-export/ui.js +74 -0
- package/lib/extensions/mp4-export/encoder.js +1 -1
- package/lib/extensions/rcsb/assembly-symmetry/behavior.d.ts +2 -2
- package/lib/extensions/rcsb/graphql/types.d.ts +2 -2
- package/lib/mol-canvas3d/canvas3d.d.ts +13 -5
- package/lib/mol-canvas3d/canvas3d.js +32 -28
- package/lib/mol-canvas3d/controls/trackball.d.ts +9 -4
- package/lib/mol-canvas3d/controls/trackball.js +51 -12
- package/lib/mol-canvas3d/helper/interaction-events.js +1 -1
- package/lib/mol-canvas3d/passes/draw.d.ts +14 -2
- package/lib/mol-canvas3d/passes/draw.js +19 -18
- package/lib/mol-canvas3d/passes/image.js +3 -2
- package/lib/mol-canvas3d/passes/marking.js +1 -1
- package/lib/mol-canvas3d/passes/multi-sample.d.ts +9 -2
- package/lib/mol-canvas3d/passes/multi-sample.js +14 -12
- package/lib/mol-canvas3d/passes/pick.js +2 -2
- package/lib/mol-geo/geometry/color-data.d.ts +1 -1
- package/lib/mol-geo/geometry/color-data.js +22 -0
- package/lib/mol-geo/geometry/cylinders/cylinders.d.ts +2 -2
- package/lib/mol-geo/geometry/cylinders/cylinders.js +1 -1
- package/lib/mol-geo/geometry/direct-volume/direct-volume.d.ts +5 -38
- package/lib/mol-geo/geometry/direct-volume/direct-volume.js +22 -67
- package/lib/mol-geo/geometry/direct-volume/transfer-function.d.ts +2 -4
- package/lib/mol-geo/geometry/direct-volume/transfer-function.js +4 -7
- package/lib/mol-geo/geometry/image/image.js +1 -1
- package/lib/mol-geo/geometry/lines/lines.d.ts +0 -1
- package/lib/mol-geo/geometry/lines/lines.js +1 -1
- package/lib/mol-geo/geometry/marker-data.js +13 -5
- package/lib/mol-geo/geometry/mesh/mesh.js +1 -1
- package/lib/mol-geo/geometry/points/points.d.ts +1 -1
- package/lib/mol-geo/geometry/points/points.js +1 -1
- package/lib/mol-geo/geometry/size-data.js +5 -5
- package/lib/mol-geo/geometry/spheres/spheres.js +1 -1
- package/lib/mol-geo/geometry/text/text.js +1 -1
- package/lib/mol-geo/geometry/texture-mesh/texture-mesh.js +1 -1
- package/lib/mol-gl/compute/histogram-pyramid/sum.js +2 -2
- package/lib/mol-gl/compute/marching-cubes/isosurface.d.ts +2 -2
- package/lib/mol-gl/compute/marching-cubes/isosurface.js +10 -9
- package/lib/mol-gl/renderable/cylinders.d.ts +1 -0
- package/lib/mol-gl/renderable/direct-volume.d.ts +6 -10
- package/lib/mol-gl/renderable/direct-volume.js +1 -1
- package/lib/mol-gl/renderable/image.d.ts +1 -0
- package/lib/mol-gl/renderable/lines.d.ts +1 -0
- package/lib/mol-gl/renderable/mesh.d.ts +1 -0
- package/lib/mol-gl/renderable/points.d.ts +1 -0
- package/lib/mol-gl/renderable/schema.d.ts +1 -0
- package/lib/mol-gl/renderable/schema.js +2 -2
- package/lib/mol-gl/renderable/spheres.d.ts +1 -0
- package/lib/mol-gl/renderable/text.d.ts +1 -0
- package/lib/mol-gl/renderable/texture-mesh.d.ts +1 -1
- package/lib/mol-gl/renderable/texture-mesh.js +1 -1
- package/lib/mol-gl/renderer.d.ts +2 -2
- package/lib/mol-gl/renderer.js +15 -22
- 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-group.glsl.d.ts +1 -1
- package/lib/mol-gl/shader/chunks/assign-group.glsl.js +1 -1
- package/lib/mol-gl/shader/chunks/assign-position.glsl.d.ts +1 -1
- package/lib/mol-gl/shader/chunks/assign-position.glsl.js +1 -1
- package/lib/mol-gl/shader/chunks/assign-size.glsl.d.ts +1 -1
- package/lib/mol-gl/shader/chunks/assign-size.glsl.js +1 -1
- package/lib/mol-gl/shader/chunks/common.glsl.d.ts +1 -1
- package/lib/mol-gl/shader/chunks/common.glsl.js +1 -1
- package/lib/mol-gl/shader/chunks/wboit-write.glsl.d.ts +1 -1
- package/lib/mol-gl/shader/chunks/wboit-write.glsl.js +1 -1
- package/lib/mol-gl/shader/compute/color-smoothing/accumulate.vert.d.ts +1 -1
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|
54
|
-
case 9:
|
|
55
|
-
str = _b.sent();
|
|
56
|
-
_b.label = 10;
|
|
57
|
-
case 10: return [4 /*yield*/, cif_1.CIF.parseText(str).runInContext(ctx)];
|
|
58
|
-
case 11: return [2 /*return*/, _b.sent()];
|
|
59
|
-
}
|
|
60
|
-
});
|
|
61
|
-
});
|
|
62
|
-
}
|
|
63
|
-
function getCIF(ctx, filename) {
|
|
64
|
-
return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
|
|
65
|
-
var parsed;
|
|
66
|
-
return (0, tslib_1.__generator)(this, function (_a) {
|
|
67
|
-
switch (_a.label) {
|
|
68
|
-
case 0: return [4 /*yield*/, readFile(ctx, filename)];
|
|
69
|
-
case 1:
|
|
70
|
-
parsed = _a.sent();
|
|
71
|
-
if (parsed.isError) {
|
|
72
|
-
throw new Error(parsed.toString());
|
|
73
|
-
}
|
|
74
|
-
return [2 /*return*/, parsed.result];
|
|
75
|
-
}
|
|
76
|
-
});
|
|
77
|
-
});
|
|
78
|
-
}
|
|
79
|
-
function getCategoryInstanceProvider(cat, fields) {
|
|
80
|
-
return {
|
|
81
|
-
name: cat.name,
|
|
82
|
-
instance: function () { return cif_2.CifWriter.categoryInstance(fields, { data: cat, rowCount: cat.rowCount }); }
|
|
83
|
-
};
|
|
84
|
-
}
|
|
85
|
-
function classify(name, field) {
|
|
86
|
-
var type = (0, cif_1.getCifFieldType)(field);
|
|
87
|
-
if (type['@type'] === 'str') {
|
|
88
|
-
return { name: name, type: 0 /* Str */, value: field.str, valueKind: field.valueKind };
|
|
89
|
-
}
|
|
90
|
-
else if (type['@type'] === 'float') {
|
|
91
|
-
var encoder = (0, binary_cif_1.classifyFloatArray)(field.toFloatArray({ array: Float64Array }));
|
|
92
|
-
return cif_2.CifWriter.Field.float(name, field.float, { valueKind: field.valueKind, encoder: encoder, typedArray: Float64Array });
|
|
93
|
-
}
|
|
94
|
-
else {
|
|
95
|
-
var encoder = (0, binary_cif_1.classifyIntArray)(field.toIntArray({ array: Int32Array }));
|
|
96
|
-
return cif_2.CifWriter.Field.int(name, field.int, { valueKind: field.valueKind, encoder: encoder, typedArray: Int32Array });
|
|
97
|
-
}
|
|
98
|
-
}
|
|
99
|
-
function convert(path, asText, hints, filter) {
|
|
100
|
-
var _this = this;
|
|
101
|
-
if (asText === void 0) { asText = false; }
|
|
102
|
-
return mol_task_1.Task.create('BinaryCIF', function (ctx) { return (0, tslib_1.__awaiter)(_this, void 0, void 0, function () {
|
|
103
|
-
var encodingProvider, cif, encoder, maxProgress, _i, _a, b, _b, _c, c, current, _d, _e, b, _f, _g, c, cat, fields, _h, _j, f, ret;
|
|
104
|
-
return (0, tslib_1.__generator)(this, function (_k) {
|
|
105
|
-
switch (_k.label) {
|
|
106
|
-
case 0:
|
|
107
|
-
encodingProvider = hints
|
|
108
|
-
? cif_2.CifWriter.createEncodingProviderFromJsonConfig(hints)
|
|
109
|
-
: { get: function (c, f) { return void 0; } };
|
|
110
|
-
return [4 /*yield*/, getCIF(ctx, path)];
|
|
111
|
-
case 1:
|
|
112
|
-
cif = _k.sent();
|
|
113
|
-
encoder = cif_2.CifWriter.createEncoder({
|
|
114
|
-
binary: !asText,
|
|
115
|
-
encoderName: 'mol*/ciftools cif2bcif',
|
|
116
|
-
binaryAutoClassifyEncoding: true,
|
|
117
|
-
binaryEncodingPovider: encodingProvider
|
|
118
|
-
});
|
|
119
|
-
if (filter) {
|
|
120
|
-
encoder.setFilter(encoder_1.Category.filterOf(filter));
|
|
121
|
-
}
|
|
122
|
-
maxProgress = 0;
|
|
123
|
-
for (_i = 0, _a = cif.blocks; _i < _a.length; _i++) {
|
|
124
|
-
b = _a[_i];
|
|
125
|
-
maxProgress += b.categoryNames.length;
|
|
126
|
-
for (_b = 0, _c = b.categoryNames; _b < _c.length; _b++) {
|
|
127
|
-
c = _c[_b];
|
|
128
|
-
maxProgress += b.categories[c].fieldNames.length;
|
|
129
|
-
}
|
|
130
|
-
}
|
|
131
|
-
current = 0;
|
|
132
|
-
_d = 0, _e = cif.blocks;
|
|
133
|
-
_k.label = 2;
|
|
134
|
-
case 2:
|
|
135
|
-
if (!(_d < _e.length)) return [3 /*break*/, 11];
|
|
136
|
-
b = _e[_d];
|
|
137
|
-
encoder.startDataBlock(b.header);
|
|
138
|
-
_f = 0, _g = b.categoryNames;
|
|
139
|
-
_k.label = 3;
|
|
140
|
-
case 3:
|
|
141
|
-
if (!(_f < _g.length)) return [3 /*break*/, 10];
|
|
142
|
-
c = _g[_f];
|
|
143
|
-
cat = b.categories[c];
|
|
144
|
-
fields = [];
|
|
145
|
-
_h = 0, _j = cat.fieldNames;
|
|
146
|
-
_k.label = 4;
|
|
147
|
-
case 4:
|
|
148
|
-
if (!(_h < _j.length)) return [3 /*break*/, 7];
|
|
149
|
-
f = _j[_h];
|
|
150
|
-
fields.push(classify(f, cat.getField(f)));
|
|
151
|
-
current++;
|
|
152
|
-
if (!ctx.shouldUpdate) return [3 /*break*/, 6];
|
|
153
|
-
return [4 /*yield*/, ctx.update({ message: 'Encoding...', current: current, max: maxProgress })];
|
|
154
|
-
case 5:
|
|
155
|
-
_k.sent();
|
|
156
|
-
_k.label = 6;
|
|
157
|
-
case 6:
|
|
158
|
-
_h++;
|
|
159
|
-
return [3 /*break*/, 4];
|
|
160
|
-
case 7:
|
|
161
|
-
encoder.writeCategory(getCategoryInstanceProvider(b.categories[c], fields));
|
|
162
|
-
current++;
|
|
163
|
-
if (!ctx.shouldUpdate) return [3 /*break*/, 9];
|
|
164
|
-
return [4 /*yield*/, ctx.update({ message: 'Encoding...', current: current, max: maxProgress })];
|
|
165
|
-
case 8:
|
|
166
|
-
_k.sent();
|
|
167
|
-
_k.label = 9;
|
|
168
|
-
case 9:
|
|
169
|
-
_f++;
|
|
170
|
-
return [3 /*break*/, 3];
|
|
171
|
-
case 10:
|
|
172
|
-
_d++;
|
|
173
|
-
return [3 /*break*/, 2];
|
|
174
|
-
case 11: return [4 /*yield*/, ctx.update('Exporting...')];
|
|
175
|
-
case 12:
|
|
176
|
-
_k.sent();
|
|
177
|
-
ret = encoder.getData();
|
|
178
|
-
return [4 /*yield*/, ctx.update('Done.\n')];
|
|
179
|
-
case 13:
|
|
180
|
-
_k.sent();
|
|
181
|
-
return [2 /*return*/, ret];
|
|
182
|
-
}
|
|
183
|
-
});
|
|
184
|
-
}); }).run(showProgress, 250);
|
|
185
|
-
}
|
|
186
|
-
exports.convert = convert;
|
|
187
|
-
//# sourceMappingURL=converter.js.map
|
|
@@ -1,81 +0,0 @@
|
|
|
1
|
-
#!/usr/bin/env node
|
|
2
|
-
"use strict";
|
|
3
|
-
/**
|
|
4
|
-
* Copyright (c) 2017-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
5
|
-
*
|
|
6
|
-
* @author David Sehnal <david.sehnal@gmail.com>
|
|
7
|
-
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
|
8
|
-
*/
|
|
9
|
-
Object.defineProperty(exports, "__esModule", { value: true });
|
|
10
|
-
var tslib_1 = require("tslib");
|
|
11
|
-
var argparse = (0, tslib_1.__importStar)(require("argparse"));
|
|
12
|
-
var util = (0, tslib_1.__importStar)(require("util"));
|
|
13
|
-
var fs = (0, tslib_1.__importStar)(require("fs"));
|
|
14
|
-
var zlib = (0, tslib_1.__importStar)(require("zlib"));
|
|
15
|
-
var converter_1 = require("./converter");
|
|
16
|
-
require('util.promisify').shim();
|
|
17
|
-
function process(srcPath, outPath, configPath, filterPath) {
|
|
18
|
-
return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
|
|
19
|
-
var config, filter, res;
|
|
20
|
-
return (0, tslib_1.__generator)(this, function (_a) {
|
|
21
|
-
switch (_a.label) {
|
|
22
|
-
case 0:
|
|
23
|
-
config = configPath ? JSON.parse(fs.readFileSync(configPath, 'utf8')) : void 0;
|
|
24
|
-
filter = filterPath ? fs.readFileSync(filterPath, 'utf8') : void 0;
|
|
25
|
-
return [4 /*yield*/, (0, converter_1.convert)(srcPath, false, config, filter)];
|
|
26
|
-
case 1:
|
|
27
|
-
res = _a.sent();
|
|
28
|
-
return [4 /*yield*/, write(outPath, res)];
|
|
29
|
-
case 2:
|
|
30
|
-
_a.sent();
|
|
31
|
-
return [2 /*return*/];
|
|
32
|
-
}
|
|
33
|
-
});
|
|
34
|
-
});
|
|
35
|
-
}
|
|
36
|
-
var zipAsync = util.promisify(zlib.gzip);
|
|
37
|
-
function write(outPath, res) {
|
|
38
|
-
return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
|
|
39
|
-
var isGz;
|
|
40
|
-
return (0, tslib_1.__generator)(this, function (_a) {
|
|
41
|
-
switch (_a.label) {
|
|
42
|
-
case 0:
|
|
43
|
-
isGz = /\.gz$/i.test(outPath);
|
|
44
|
-
if (!isGz) return [3 /*break*/, 2];
|
|
45
|
-
return [4 /*yield*/, zipAsync(res)];
|
|
46
|
-
case 1:
|
|
47
|
-
res = _a.sent();
|
|
48
|
-
_a.label = 2;
|
|
49
|
-
case 2:
|
|
50
|
-
fs.writeFileSync(outPath, res);
|
|
51
|
-
return [2 /*return*/];
|
|
52
|
-
}
|
|
53
|
-
});
|
|
54
|
-
});
|
|
55
|
-
}
|
|
56
|
-
function run(args) {
|
|
57
|
-
process(args.src, args.out, args.config, args.filter);
|
|
58
|
-
}
|
|
59
|
-
var parser = new argparse.ArgumentParser({
|
|
60
|
-
add_help: true,
|
|
61
|
-
description: 'Convert any CIF file to a BCIF file'
|
|
62
|
-
});
|
|
63
|
-
parser.add_argument('src', {
|
|
64
|
-
help: 'Source CIF path'
|
|
65
|
-
});
|
|
66
|
-
parser.add_argument('out', {
|
|
67
|
-
help: 'Output BCIF path'
|
|
68
|
-
});
|
|
69
|
-
parser.add_argument('-c', '--config', {
|
|
70
|
-
help: 'Optional encoding strategy/precision config path',
|
|
71
|
-
required: false
|
|
72
|
-
});
|
|
73
|
-
parser.add_argument('-f', '--filter', {
|
|
74
|
-
help: 'Optional filter whitelist/blacklist path',
|
|
75
|
-
required: false
|
|
76
|
-
});
|
|
77
|
-
var args = parser.parse_args();
|
|
78
|
-
if (args) {
|
|
79
|
-
run(args);
|
|
80
|
-
}
|
|
81
|
-
//# sourceMappingURL=index.js.map
|
|
@@ -1,397 +0,0 @@
|
|
|
1
|
-
#!/usr/bin/env node
|
|
2
|
-
"use strict";
|
|
3
|
-
/**
|
|
4
|
-
* Copyright (c) 2017-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
|
5
|
-
*
|
|
6
|
-
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
|
7
|
-
*/
|
|
8
|
-
Object.defineProperty(exports, "__esModule", { value: true });
|
|
9
|
-
var tslib_1 = require("tslib");
|
|
10
|
-
var argparse = (0, tslib_1.__importStar)(require("argparse"));
|
|
11
|
-
var fs = (0, tslib_1.__importStar)(require("fs"));
|
|
12
|
-
var path = (0, tslib_1.__importStar)(require("path"));
|
|
13
|
-
var node_fetch_1 = (0, tslib_1.__importDefault)(require("node-fetch"));
|
|
14
|
-
var parser_1 = require("../../mol-io/reader/csv/parser");
|
|
15
|
-
var parser_2 = require("../../mol-io/reader/cif/text/parser");
|
|
16
|
-
var cif_dic_1 = require("./util/cif-dic");
|
|
17
|
-
var generate_1 = require("./util/generate");
|
|
18
|
-
var helper_1 = require("./util/helper");
|
|
19
|
-
function getDicVersion(block) {
|
|
20
|
-
return block.categories.dictionary.getField('version').str(0);
|
|
21
|
-
}
|
|
22
|
-
function getDicNamespace(block) {
|
|
23
|
-
return block.categories.dictionary.getField('namespace').str(0);
|
|
24
|
-
}
|
|
25
|
-
function runGenerateSchemaMmcif(name, fieldNamesPath, typescript, out, moldbImportPath, addAliases) {
|
|
26
|
-
if (typescript === void 0) { typescript = false; }
|
|
27
|
-
return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
|
|
28
|
-
var mmcifDic, ihmDic, maDic, mmcifDicVersion, ihmDicVersion, maDicVersion, version, frames, schema;
|
|
29
|
-
return (0, tslib_1.__generator)(this, function (_a) {
|
|
30
|
-
switch (_a.label) {
|
|
31
|
-
case 0: return [4 /*yield*/, ensureMmcifDicAvailable()];
|
|
32
|
-
case 1:
|
|
33
|
-
_a.sent();
|
|
34
|
-
return [4 /*yield*/, (0, parser_2.parseCifText)(fs.readFileSync(MMCIF_DIC_PATH, 'utf8')).run()];
|
|
35
|
-
case 2:
|
|
36
|
-
mmcifDic = _a.sent();
|
|
37
|
-
if (mmcifDic.isError)
|
|
38
|
-
throw mmcifDic;
|
|
39
|
-
return [4 /*yield*/, ensureIhmDicAvailable()];
|
|
40
|
-
case 3:
|
|
41
|
-
_a.sent();
|
|
42
|
-
return [4 /*yield*/, (0, parser_2.parseCifText)(fs.readFileSync(IHM_DIC_PATH, 'utf8')).run()];
|
|
43
|
-
case 4:
|
|
44
|
-
ihmDic = _a.sent();
|
|
45
|
-
if (ihmDic.isError)
|
|
46
|
-
throw ihmDic;
|
|
47
|
-
return [4 /*yield*/, ensureMaDicAvailable()];
|
|
48
|
-
case 5:
|
|
49
|
-
_a.sent();
|
|
50
|
-
return [4 /*yield*/, (0, parser_2.parseCifText)(fs.readFileSync(MA_DIC_PATH, 'utf8')).run()];
|
|
51
|
-
case 6:
|
|
52
|
-
maDic = _a.sent();
|
|
53
|
-
if (maDic.isError)
|
|
54
|
-
throw maDic;
|
|
55
|
-
mmcifDicVersion = getDicVersion(mmcifDic.result.blocks[0]);
|
|
56
|
-
ihmDicVersion = getDicVersion(ihmDic.result.blocks[0]);
|
|
57
|
-
maDicVersion = getDicVersion(maDic.result.blocks[0]);
|
|
58
|
-
version = "Dictionary versions: mmCIF ".concat(mmcifDicVersion, ", IHM ").concat(ihmDicVersion, ", MA ").concat(maDicVersion, ".");
|
|
59
|
-
frames = (0, tslib_1.__spreadArray)((0, tslib_1.__spreadArray)((0, tslib_1.__spreadArray)([], mmcifDic.result.blocks[0].saveFrames, true), ihmDic.result.blocks[0].saveFrames, true), maDic.result.blocks[0].saveFrames, true);
|
|
60
|
-
schema = (0, cif_dic_1.generateSchema)(frames);
|
|
61
|
-
return [4 /*yield*/, runGenerateSchema(name, version, schema, fieldNamesPath, typescript, out, moldbImportPath, addAliases)];
|
|
62
|
-
case 7:
|
|
63
|
-
_a.sent();
|
|
64
|
-
return [2 /*return*/];
|
|
65
|
-
}
|
|
66
|
-
});
|
|
67
|
-
});
|
|
68
|
-
}
|
|
69
|
-
function runGenerateSchemaCifCore(name, fieldNamesPath, typescript, out, moldbImportPath, addAliases) {
|
|
70
|
-
if (typescript === void 0) { typescript = false; }
|
|
71
|
-
return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
|
|
72
|
-
var cifCoreDic, cifCoreDicVersion, version, frames, imports, schema;
|
|
73
|
-
return (0, tslib_1.__generator)(this, function (_a) {
|
|
74
|
-
switch (_a.label) {
|
|
75
|
-
case 0: return [4 /*yield*/, ensureCifCoreDicAvailable()];
|
|
76
|
-
case 1:
|
|
77
|
-
_a.sent();
|
|
78
|
-
return [4 /*yield*/, (0, parser_2.parseCifText)(fs.readFileSync(CIF_CORE_DIC_PATH, 'utf8')).run()];
|
|
79
|
-
case 2:
|
|
80
|
-
cifCoreDic = _a.sent();
|
|
81
|
-
if (cifCoreDic.isError)
|
|
82
|
-
throw cifCoreDic;
|
|
83
|
-
cifCoreDicVersion = getDicVersion(cifCoreDic.result.blocks[0]);
|
|
84
|
-
version = "Dictionary versions: CifCore ".concat(cifCoreDicVersion, ".");
|
|
85
|
-
frames = (0, tslib_1.__spreadArray)([], cifCoreDic.result.blocks[0].saveFrames, true);
|
|
86
|
-
return [4 /*yield*/, resolveImports(frames, DIC_DIR)];
|
|
87
|
-
case 3:
|
|
88
|
-
imports = _a.sent();
|
|
89
|
-
schema = (0, cif_dic_1.generateSchema)(frames, imports);
|
|
90
|
-
return [4 /*yield*/, runGenerateSchema(name, version, schema, fieldNamesPath, typescript, out, moldbImportPath, addAliases)];
|
|
91
|
-
case 4:
|
|
92
|
-
_a.sent();
|
|
93
|
-
return [2 /*return*/];
|
|
94
|
-
}
|
|
95
|
-
});
|
|
96
|
-
});
|
|
97
|
-
}
|
|
98
|
-
function resolveImports(frames, baseDir) {
|
|
99
|
-
return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
|
|
100
|
-
var imports, _i, frames_1, d, importGet, _a, importGet_1, g, file, dic;
|
|
101
|
-
return (0, tslib_1.__generator)(this, function (_b) {
|
|
102
|
-
switch (_b.label) {
|
|
103
|
-
case 0:
|
|
104
|
-
imports = new Map();
|
|
105
|
-
_i = 0, frames_1 = frames;
|
|
106
|
-
_b.label = 1;
|
|
107
|
-
case 1:
|
|
108
|
-
if (!(_i < frames_1.length)) return [3 /*break*/, 6];
|
|
109
|
-
d = frames_1[_i];
|
|
110
|
-
if (!('import' in d.categories)) return [3 /*break*/, 5];
|
|
111
|
-
importGet = (0, helper_1.parseImportGet)(d.categories['import'].getField('get').str(0));
|
|
112
|
-
_a = 0, importGet_1 = importGet;
|
|
113
|
-
_b.label = 2;
|
|
114
|
-
case 2:
|
|
115
|
-
if (!(_a < importGet_1.length)) return [3 /*break*/, 5];
|
|
116
|
-
g = importGet_1[_a];
|
|
117
|
-
file = g.file;
|
|
118
|
-
if (!file)
|
|
119
|
-
return [3 /*break*/, 4];
|
|
120
|
-
if (imports.has(file))
|
|
121
|
-
return [3 /*break*/, 4];
|
|
122
|
-
return [4 /*yield*/, (0, parser_2.parseCifText)(fs.readFileSync(path.join(baseDir, file), 'utf8')).run()];
|
|
123
|
-
case 3:
|
|
124
|
-
dic = _b.sent();
|
|
125
|
-
if (dic.isError)
|
|
126
|
-
throw dic;
|
|
127
|
-
imports.set(file, (0, tslib_1.__spreadArray)([], dic.result.blocks[0].saveFrames, true));
|
|
128
|
-
_b.label = 4;
|
|
129
|
-
case 4:
|
|
130
|
-
_a++;
|
|
131
|
-
return [3 /*break*/, 2];
|
|
132
|
-
case 5:
|
|
133
|
-
_i++;
|
|
134
|
-
return [3 /*break*/, 1];
|
|
135
|
-
case 6: return [2 /*return*/, imports];
|
|
136
|
-
}
|
|
137
|
-
});
|
|
138
|
-
});
|
|
139
|
-
}
|
|
140
|
-
function runGenerateSchemaDic(name, dicPath, fieldNamesPath, typescript, out, moldbImportPath, addAliases) {
|
|
141
|
-
if (typescript === void 0) { typescript = false; }
|
|
142
|
-
return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
|
|
143
|
-
var dic, dicVersion, dicName, version, frames, imports, schema;
|
|
144
|
-
return (0, tslib_1.__generator)(this, function (_a) {
|
|
145
|
-
switch (_a.label) {
|
|
146
|
-
case 0: return [4 /*yield*/, (0, parser_2.parseCifText)(fs.readFileSync(dicPath, 'utf8')).run()];
|
|
147
|
-
case 1:
|
|
148
|
-
dic = _a.sent();
|
|
149
|
-
if (dic.isError)
|
|
150
|
-
throw dic;
|
|
151
|
-
dicVersion = getDicVersion(dic.result.blocks[0]);
|
|
152
|
-
dicName = getDicNamespace(dic.result.blocks[0]);
|
|
153
|
-
version = "Dictionary versions: ".concat(dicName, " ").concat(dicVersion, ".");
|
|
154
|
-
frames = (0, tslib_1.__spreadArray)([], dic.result.blocks[0].saveFrames, true);
|
|
155
|
-
return [4 /*yield*/, resolveImports(frames, path.dirname(dicPath))];
|
|
156
|
-
case 2:
|
|
157
|
-
imports = _a.sent();
|
|
158
|
-
schema = (0, cif_dic_1.generateSchema)(frames, imports);
|
|
159
|
-
return [4 /*yield*/, runGenerateSchema(name, version, schema, fieldNamesPath, typescript, out, moldbImportPath, addAliases)];
|
|
160
|
-
case 3:
|
|
161
|
-
_a.sent();
|
|
162
|
-
return [2 /*return*/];
|
|
163
|
-
}
|
|
164
|
-
});
|
|
165
|
-
});
|
|
166
|
-
}
|
|
167
|
-
function runGenerateSchema(name, version, schema, fieldNamesPath, typescript, out, moldbImportPath, addAliases) {
|
|
168
|
-
if (typescript === void 0) { typescript = false; }
|
|
169
|
-
return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
|
|
170
|
-
var filter, _a, output;
|
|
171
|
-
return (0, tslib_1.__generator)(this, function (_b) {
|
|
172
|
-
switch (_b.label) {
|
|
173
|
-
case 0:
|
|
174
|
-
if (!fieldNamesPath) return [3 /*break*/, 2];
|
|
175
|
-
return [4 /*yield*/, getFieldNamesFilter(fieldNamesPath)];
|
|
176
|
-
case 1:
|
|
177
|
-
_a = _b.sent();
|
|
178
|
-
return [3 /*break*/, 3];
|
|
179
|
-
case 2:
|
|
180
|
-
_a = undefined;
|
|
181
|
-
_b.label = 3;
|
|
182
|
-
case 3:
|
|
183
|
-
filter = _a;
|
|
184
|
-
output = typescript ? (0, generate_1.generate)(name, version, schema, filter, moldbImportPath, addAliases) : JSON.stringify(schema, undefined, 4);
|
|
185
|
-
if (out) {
|
|
186
|
-
fs.writeFileSync(out, output);
|
|
187
|
-
}
|
|
188
|
-
else {
|
|
189
|
-
console.log(output);
|
|
190
|
-
}
|
|
191
|
-
return [2 /*return*/];
|
|
192
|
-
}
|
|
193
|
-
});
|
|
194
|
-
});
|
|
195
|
-
}
|
|
196
|
-
function getFieldNamesFilter(fieldNamesPath) {
|
|
197
|
-
return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
|
|
198
|
-
var fieldNamesStr, parsed, csvFile, fieldNamesCol, fieldNames, filter;
|
|
199
|
-
return (0, tslib_1.__generator)(this, function (_a) {
|
|
200
|
-
switch (_a.label) {
|
|
201
|
-
case 0:
|
|
202
|
-
fieldNamesStr = fs.readFileSync(fieldNamesPath, 'utf8');
|
|
203
|
-
return [4 /*yield*/, (0, parser_1.parseCsv)(fieldNamesStr, { noColumnNames: true }).run()];
|
|
204
|
-
case 1:
|
|
205
|
-
parsed = _a.sent();
|
|
206
|
-
if (parsed.isError)
|
|
207
|
-
throw parser.error;
|
|
208
|
-
csvFile = parsed.result;
|
|
209
|
-
fieldNamesCol = csvFile.table.getColumn('0');
|
|
210
|
-
if (!fieldNamesCol)
|
|
211
|
-
throw new Error('error getting fields columns');
|
|
212
|
-
fieldNames = fieldNamesCol.toStringArray();
|
|
213
|
-
filter = {};
|
|
214
|
-
fieldNames.forEach(function (name, i) {
|
|
215
|
-
var _a = name.split('.'), category = _a[0], field = _a[1];
|
|
216
|
-
// console.log(category, field)
|
|
217
|
-
if (!filter[category])
|
|
218
|
-
filter[category] = {};
|
|
219
|
-
filter[category][field] = true;
|
|
220
|
-
});
|
|
221
|
-
return [2 /*return*/, filter];
|
|
222
|
-
}
|
|
223
|
-
});
|
|
224
|
-
});
|
|
225
|
-
}
|
|
226
|
-
function ensureMmcifDicAvailable() {
|
|
227
|
-
return (0, tslib_1.__awaiter)(this, void 0, void 0, function () { return (0, tslib_1.__generator)(this, function (_a) {
|
|
228
|
-
switch (_a.label) {
|
|
229
|
-
case 0: return [4 /*yield*/, ensureDicAvailable(MMCIF_DIC_PATH, MMCIF_DIC_URL)];
|
|
230
|
-
case 1:
|
|
231
|
-
_a.sent();
|
|
232
|
-
return [2 /*return*/];
|
|
233
|
-
}
|
|
234
|
-
}); });
|
|
235
|
-
}
|
|
236
|
-
function ensureIhmDicAvailable() {
|
|
237
|
-
return (0, tslib_1.__awaiter)(this, void 0, void 0, function () { return (0, tslib_1.__generator)(this, function (_a) {
|
|
238
|
-
switch (_a.label) {
|
|
239
|
-
case 0: return [4 /*yield*/, ensureDicAvailable(IHM_DIC_PATH, IHM_DIC_URL)];
|
|
240
|
-
case 1:
|
|
241
|
-
_a.sent();
|
|
242
|
-
return [2 /*return*/];
|
|
243
|
-
}
|
|
244
|
-
}); });
|
|
245
|
-
}
|
|
246
|
-
function ensureMaDicAvailable() {
|
|
247
|
-
return (0, tslib_1.__awaiter)(this, void 0, void 0, function () { return (0, tslib_1.__generator)(this, function (_a) {
|
|
248
|
-
switch (_a.label) {
|
|
249
|
-
case 0: return [4 /*yield*/, ensureDicAvailable(MA_DIC_PATH, MA_DIC_URL)];
|
|
250
|
-
case 1:
|
|
251
|
-
_a.sent();
|
|
252
|
-
return [2 /*return*/];
|
|
253
|
-
}
|
|
254
|
-
}); });
|
|
255
|
-
}
|
|
256
|
-
function ensureCifCoreDicAvailable() {
|
|
257
|
-
return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
|
|
258
|
-
return (0, tslib_1.__generator)(this, function (_a) {
|
|
259
|
-
switch (_a.label) {
|
|
260
|
-
case 0: return [4 /*yield*/, ensureDicAvailable(CIF_CORE_DIC_PATH, CIF_CORE_DIC_URL)];
|
|
261
|
-
case 1:
|
|
262
|
-
_a.sent();
|
|
263
|
-
return [4 /*yield*/, ensureDicAvailable(CIF_CORE_ENUM_PATH, CIF_CORE_ENUM_URL)];
|
|
264
|
-
case 2:
|
|
265
|
-
_a.sent();
|
|
266
|
-
return [4 /*yield*/, ensureDicAvailable(CIF_CORE_ATTR_PATH, CIF_CORE_ATTR_URL)];
|
|
267
|
-
case 3:
|
|
268
|
-
_a.sent();
|
|
269
|
-
return [2 /*return*/];
|
|
270
|
-
}
|
|
271
|
-
});
|
|
272
|
-
});
|
|
273
|
-
}
|
|
274
|
-
function ensureDicAvailable(dicPath, dicUrl) {
|
|
275
|
-
return (0, tslib_1.__awaiter)(this, void 0, void 0, function () {
|
|
276
|
-
var name_1, data, _a, _b, _c;
|
|
277
|
-
return (0, tslib_1.__generator)(this, function (_d) {
|
|
278
|
-
switch (_d.label) {
|
|
279
|
-
case 0:
|
|
280
|
-
if (!(FORCE_DIC_DOWNLOAD || !fs.existsSync(dicPath))) return [3 /*break*/, 3];
|
|
281
|
-
name_1 = dicUrl.substr(dicUrl.lastIndexOf('/') + 1);
|
|
282
|
-
console.log("downloading ".concat(name_1, "..."));
|
|
283
|
-
return [4 /*yield*/, (0, node_fetch_1.default)(dicUrl)];
|
|
284
|
-
case 1:
|
|
285
|
-
data = _d.sent();
|
|
286
|
-
if (!fs.existsSync(DIC_DIR)) {
|
|
287
|
-
fs.mkdirSync(DIC_DIR);
|
|
288
|
-
}
|
|
289
|
-
_b = (_a = fs).writeFileSync;
|
|
290
|
-
_c = [dicPath];
|
|
291
|
-
return [4 /*yield*/, data.text()];
|
|
292
|
-
case 2:
|
|
293
|
-
_b.apply(_a, _c.concat([_d.sent()]));
|
|
294
|
-
console.log("done downloading ".concat(name_1));
|
|
295
|
-
_d.label = 3;
|
|
296
|
-
case 3: return [2 /*return*/];
|
|
297
|
-
}
|
|
298
|
-
});
|
|
299
|
-
});
|
|
300
|
-
}
|
|
301
|
-
var DIC_DIR = path.resolve(__dirname, '../../../../build/dics/');
|
|
302
|
-
var MMCIF_DIC_PATH = "".concat(DIC_DIR, "/mmcif_pdbx_v50.dic");
|
|
303
|
-
var MMCIF_DIC_URL = 'http://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v50.dic';
|
|
304
|
-
var IHM_DIC_PATH = "".concat(DIC_DIR, "/ihm-extension.dic");
|
|
305
|
-
var IHM_DIC_URL = 'https://raw.githubusercontent.com/ihmwg/IHM-dictionary/master/ihm-extension.dic';
|
|
306
|
-
var MA_DIC_PATH = "".concat(DIC_DIR, "/ma-extension.dic");
|
|
307
|
-
var MA_DIC_URL = 'https://raw.githubusercontent.com/ihmwg/MA-dictionary/master/mmcif_ma.dic';
|
|
308
|
-
var CIF_CORE_DIC_PATH = "".concat(DIC_DIR, "/cif_core.dic");
|
|
309
|
-
var CIF_CORE_DIC_URL = 'https://raw.githubusercontent.com/COMCIFS/cif_core/master/cif_core.dic';
|
|
310
|
-
var CIF_CORE_ENUM_PATH = "".concat(DIC_DIR, "/templ_enum.cif");
|
|
311
|
-
var CIF_CORE_ENUM_URL = 'https://raw.githubusercontent.com/COMCIFS/cif_core/master/templ_enum.cif';
|
|
312
|
-
var CIF_CORE_ATTR_PATH = "".concat(DIC_DIR, "/templ_attr.cif");
|
|
313
|
-
var CIF_CORE_ATTR_URL = 'https://raw.githubusercontent.com/COMCIFS/cif_core/master/templ_attr.cif';
|
|
314
|
-
var parser = new argparse.ArgumentParser({
|
|
315
|
-
add_help: true,
|
|
316
|
-
description: 'Create schema from mmcif dictionary (v50 plus IHM and entity_branch extensions, downloaded from wwPDB)'
|
|
317
|
-
});
|
|
318
|
-
parser.add_argument('--preset', '-p', {
|
|
319
|
-
default: '',
|
|
320
|
-
choices: ['', 'mmCIF', 'CCD', 'BIRD', 'CifCore'],
|
|
321
|
-
help: 'Preset name'
|
|
322
|
-
});
|
|
323
|
-
parser.add_argument('--name', '-n', {
|
|
324
|
-
default: '',
|
|
325
|
-
help: 'Schema name'
|
|
326
|
-
});
|
|
327
|
-
parser.add_argument('--out', '-o', {
|
|
328
|
-
help: 'Generated schema output path, if not given printed to stdout'
|
|
329
|
-
});
|
|
330
|
-
parser.add_argument('--targetFormat', '-tf', {
|
|
331
|
-
default: 'typescript-molstar',
|
|
332
|
-
choices: ['typescript-molstar', 'json-internal'],
|
|
333
|
-
help: 'Target format'
|
|
334
|
-
});
|
|
335
|
-
parser.add_argument('--dicPath', '-d', {
|
|
336
|
-
default: '',
|
|
337
|
-
help: 'Path to dictionary'
|
|
338
|
-
});
|
|
339
|
-
parser.add_argument('--fieldNamesPath', '-fn', {
|
|
340
|
-
default: '',
|
|
341
|
-
help: 'Field names to include'
|
|
342
|
-
});
|
|
343
|
-
parser.add_argument('--forceDicDownload', '-f', {
|
|
344
|
-
action: 'store_true',
|
|
345
|
-
help: 'Force download of dictionaries'
|
|
346
|
-
});
|
|
347
|
-
parser.add_argument('--moldataImportPath', '-mip', {
|
|
348
|
-
default: 'molstar/lib/mol-data',
|
|
349
|
-
help: 'mol-data import path (for typescript target only)'
|
|
350
|
-
});
|
|
351
|
-
parser.add_argument('--addAliases', '-aa', {
|
|
352
|
-
action: 'store_true',
|
|
353
|
-
help: 'Add field name/path aliases'
|
|
354
|
-
});
|
|
355
|
-
var args = parser.parse_args();
|
|
356
|
-
var FORCE_DIC_DOWNLOAD = args.forceDicDownload;
|
|
357
|
-
switch (args.preset) {
|
|
358
|
-
case 'mmCIF':
|
|
359
|
-
args.name = 'mmCIF';
|
|
360
|
-
args.dic = 'mmCIF';
|
|
361
|
-
args.fieldNamesPath = path.resolve(__dirname, '../../../../data/cif-field-names/mmcif-field-names.csv');
|
|
362
|
-
break;
|
|
363
|
-
case 'CCD':
|
|
364
|
-
args.name = 'CCD';
|
|
365
|
-
args.dic = 'mmCIF';
|
|
366
|
-
args.fieldNamesPath = path.resolve(__dirname, '../../../../data/cif-field-names/ccd-field-names.csv');
|
|
367
|
-
break;
|
|
368
|
-
case 'BIRD':
|
|
369
|
-
args.name = 'BIRD';
|
|
370
|
-
args.dic = 'mmCIF';
|
|
371
|
-
args.fieldNamesPath = path.resolve(__dirname, '../../../../data/cif-field-names/bird-field-names.csv');
|
|
372
|
-
break;
|
|
373
|
-
case 'CifCore':
|
|
374
|
-
args.name = 'CifCore';
|
|
375
|
-
args.dic = 'CifCore';
|
|
376
|
-
args.fieldNamesPath = path.resolve(__dirname, '../../../../data/cif-field-names/cif-core-field-names.csv');
|
|
377
|
-
break;
|
|
378
|
-
}
|
|
379
|
-
if (args.name) {
|
|
380
|
-
var typescript = args.targetFormat === 'typescript-molstar';
|
|
381
|
-
if (args.dicPath) {
|
|
382
|
-
runGenerateSchemaDic(args.name, args.dicPath, args.fieldNamesPath, typescript, args.out, args.moldataImportPath, args.addAliases).catch(function (e) {
|
|
383
|
-
console.error(e);
|
|
384
|
-
});
|
|
385
|
-
}
|
|
386
|
-
else if (args.dic === 'mmCIF') {
|
|
387
|
-
runGenerateSchemaMmcif(args.name, args.fieldNamesPath, typescript, args.out, args.moldataImportPath, args.addAliases).catch(function (e) {
|
|
388
|
-
console.error(e);
|
|
389
|
-
});
|
|
390
|
-
}
|
|
391
|
-
else if (args.dic === 'CifCore') {
|
|
392
|
-
runGenerateSchemaCifCore(args.name, args.fieldNamesPath, typescript, args.out, args.moldataImportPath, args.addAliases).catch(function (e) {
|
|
393
|
-
console.error(e);
|
|
394
|
-
});
|
|
395
|
-
}
|
|
396
|
-
}
|
|
397
|
-
//# sourceMappingURL=index.js.map
|