molstar 2.3.7 → 2.3.8
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/molstar.css +1 -2
- package/build/viewer/molstar.js +1 -1
- package/lib/apps/docking-viewer/index.js +1 -1
- package/lib/apps/docking-viewer/index.js.map +1 -1
- package/lib/apps/viewer/index.d.ts +1 -1
- package/lib/apps/viewer/index.js +3 -3
- package/lib/apps/viewer/index.js.map +1 -1
- package/lib/cli/chem-comp-dict/create-ions.js +1 -1
- package/lib/cli/chem-comp-dict/create-ions.js.map +1 -1
- package/lib/cli/chem-comp-dict/create-table.js +3 -3
- package/lib/cli/chem-comp-dict/create-table.js.map +1 -1
- package/lib/cli/chem-comp-dict/util.js +2 -2
- package/lib/cli/chem-comp-dict/util.js.map +1 -1
- package/lib/cli/cif2bcif/converter.js +2 -2
- package/lib/cli/cif2bcif/converter.js.map +1 -1
- package/lib/cli/cifschema/index.js +12 -12
- package/lib/cli/cifschema/index.js.map +1 -1
- package/lib/cli/cifschema/util/cif-dic.js +19 -19
- package/lib/cli/cifschema/util/cif-dic.js.map +1 -1
- package/lib/cli/cifschema/util/generate.js +21 -21
- package/lib/cli/cifschema/util/generate.js.map +1 -1
- package/lib/cli/cifschema/util/schema.js +1 -1
- package/lib/cli/cifschema/util/schema.js.map +1 -1
- package/lib/cli/lipid-params/index.js +3 -3
- package/lib/cli/lipid-params/index.js.map +1 -1
- package/lib/cli/state-docs/index.js +4 -4
- package/lib/cli/state-docs/index.js.map +1 -1
- package/lib/cli/state-docs/pd-to-md.js +10 -10
- package/lib/cli/state-docs/pd-to-md.js.map +1 -1
- package/lib/cli/structure-info/model.js +18 -18
- package/lib/cli/structure-info/model.js.map +1 -1
- package/lib/cli/structure-info/volume.js +1 -1
- package/lib/cli/structure-info/volume.js.map +1 -1
- package/lib/commonjs/apps/docking-viewer/index.js +1 -1
- package/lib/commonjs/apps/docking-viewer/index.js.map +1 -1
- package/lib/commonjs/apps/docking-viewer/viewport.d.ts +2 -2
- package/lib/commonjs/apps/viewer/index.d.ts +7 -7
- package/lib/commonjs/apps/viewer/index.js +3 -3
- package/lib/commonjs/apps/viewer/index.js.map +1 -1
- package/lib/commonjs/cli/chem-comp-dict/create-ions.js +1 -1
- package/lib/commonjs/cli/chem-comp-dict/create-ions.js.map +1 -1
- package/lib/commonjs/cli/chem-comp-dict/create-table.js +3 -3
- package/lib/commonjs/cli/chem-comp-dict/create-table.js.map +1 -1
- package/lib/commonjs/cli/chem-comp-dict/util.d.ts +4 -4
- package/lib/commonjs/cli/chem-comp-dict/util.js +2 -2
- package/lib/commonjs/cli/chem-comp-dict/util.js.map +1 -1
- package/lib/commonjs/cli/cif2bcif/converter.js +2 -2
- package/lib/commonjs/cli/cif2bcif/converter.js.map +1 -1
- package/lib/commonjs/cli/cifschema/index.js +12 -12
- package/lib/commonjs/cli/cifschema/index.js.map +1 -1
- package/lib/commonjs/cli/cifschema/util/cif-dic.js +19 -19
- package/lib/commonjs/cli/cifschema/util/cif-dic.js.map +1 -1
- package/lib/commonjs/cli/cifschema/util/generate.js +21 -21
- package/lib/commonjs/cli/cifschema/util/generate.js.map +1 -1
- package/lib/commonjs/cli/cifschema/util/schema.js +1 -1
- package/lib/commonjs/cli/cifschema/util/schema.js.map +1 -1
- package/lib/commonjs/cli/lipid-params/index.js +3 -3
- package/lib/commonjs/cli/lipid-params/index.js.map +1 -1
- package/lib/commonjs/cli/state-docs/index.js +4 -4
- package/lib/commonjs/cli/state-docs/index.js.map +1 -1
- package/lib/commonjs/cli/state-docs/pd-to-md.js +10 -10
- package/lib/commonjs/cli/state-docs/pd-to-md.js.map +1 -1
- package/lib/commonjs/cli/structure-info/model.js +18 -18
- package/lib/commonjs/cli/structure-info/model.js.map +1 -1
- package/lib/commonjs/cli/structure-info/volume.js +1 -1
- package/lib/commonjs/cli/structure-info/volume.js.map +1 -1
- package/lib/commonjs/examples/basic-wrapper/superposition.js +3 -3
- package/lib/commonjs/examples/basic-wrapper/superposition.js.map +1 -1
- package/lib/commonjs/examples/domain-annotation-server/mapping.js +2 -2
- package/lib/commonjs/examples/domain-annotation-server/mapping.js.map +1 -1
- package/lib/commonjs/examples/domain-annotation-server/server.js +3 -3
- package/lib/commonjs/examples/domain-annotation-server/server.js.map +1 -1
- package/lib/commonjs/examples/proteopedia-wrapper/annotation.js +3 -3
- package/lib/commonjs/examples/proteopedia-wrapper/annotation.js.map +1 -1
- package/lib/commonjs/examples/proteopedia-wrapper/helpers.js +1 -1
- package/lib/commonjs/examples/proteopedia-wrapper/helpers.js.map +1 -1
- package/lib/commonjs/examples/proteopedia-wrapper/index.js +2 -2
- package/lib/commonjs/examples/proteopedia-wrapper/index.js.map +1 -1
- package/lib/commonjs/examples/task.js +6 -6
- package/lib/commonjs/examples/task.js.map +1 -1
- package/lib/commonjs/extensions/alpha-orbitals/transforms.js +2 -2
- package/lib/commonjs/extensions/alpha-orbitals/transforms.js.map +1 -1
- package/lib/commonjs/extensions/anvil/behavior.d.ts +2 -2
- package/lib/commonjs/extensions/anvil/representation.d.ts +5 -5
- package/lib/commonjs/extensions/anvil/representation.js +1 -1
- package/lib/commonjs/extensions/anvil/representation.js.map +1 -1
- package/lib/commonjs/extensions/cellpack/model.js +15 -15
- package/lib/commonjs/extensions/cellpack/model.js.map +1 -1
- package/lib/commonjs/extensions/cellpack/representation.d.ts +2 -2
- package/lib/commonjs/extensions/cellpack/state.js +5 -5
- package/lib/commonjs/extensions/cellpack/state.js.map +1 -1
- package/lib/commonjs/extensions/cellpack/util.js +4 -4
- package/lib/commonjs/extensions/cellpack/util.js.map +1 -1
- package/lib/commonjs/extensions/dnatco/confal-pyramids/behavior.d.ts +1 -1
- package/lib/commonjs/extensions/dnatco/confal-pyramids/representation.d.ts +6 -6
- package/lib/commonjs/extensions/dnatco/confal-pyramids/util.js +7 -7
- package/lib/commonjs/extensions/dnatco/confal-pyramids/util.js.map +1 -1
- package/lib/commonjs/extensions/g3d/data.js +2 -2
- package/lib/commonjs/extensions/g3d/data.js.map +1 -1
- package/lib/commonjs/extensions/g3d/model.js +2 -2
- package/lib/commonjs/extensions/g3d/model.js.map +1 -1
- package/lib/commonjs/extensions/geo-export/controls.js +2 -2
- package/lib/commonjs/extensions/geo-export/controls.js.map +1 -1
- package/lib/commonjs/extensions/geo-export/glb-exporter.js +1 -1
- package/lib/commonjs/extensions/geo-export/glb-exporter.js.map +1 -1
- package/lib/commonjs/extensions/geo-export/obj-exporter.js +3 -3
- package/lib/commonjs/extensions/geo-export/obj-exporter.js.map +1 -1
- package/lib/commonjs/extensions/geo-export/stl-exporter.js +1 -1
- package/lib/commonjs/extensions/geo-export/stl-exporter.js.map +1 -1
- package/lib/commonjs/extensions/geo-export/usdz-exporter.js +5 -5
- package/lib/commonjs/extensions/geo-export/usdz-exporter.js.map +1 -1
- package/lib/commonjs/extensions/mp4-export/controls.js +1 -1
- package/lib/commonjs/extensions/mp4-export/controls.js.map +1 -1
- package/lib/commonjs/extensions/pdbe/structure-quality-report/behavior.js +1 -1
- package/lib/commonjs/extensions/pdbe/structure-quality-report/behavior.js.map +1 -1
- package/lib/commonjs/extensions/pdbe/structure-quality-report/prop.js +1 -1
- package/lib/commonjs/extensions/pdbe/structure-quality-report/prop.js.map +1 -1
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/behavior.d.ts +6 -6
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/behavior.js +3 -3
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/behavior.js.map +1 -1
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/color.js +1 -1
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/color.js.map +1 -1
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/prop.js +2 -2
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/prop.js.map +1 -1
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/representation.d.ts +1 -1
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/representation.js +7 -7
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/representation.js.map +1 -1
- package/lib/commonjs/extensions/rcsb/validation-report/behavior.d.ts +3 -3
- package/lib/commonjs/extensions/rcsb/validation-report/behavior.js +11 -11
- package/lib/commonjs/extensions/rcsb/validation-report/behavior.js.map +1 -1
- package/lib/commonjs/extensions/rcsb/validation-report/prop.js +2 -2
- package/lib/commonjs/extensions/rcsb/validation-report/prop.js.map +1 -1
- package/lib/commonjs/extensions/rcsb/validation-report/representation.d.ts +10 -10
- package/lib/commonjs/extensions/rcsb/validation-report/representation.js +2 -2
- package/lib/commonjs/extensions/rcsb/validation-report/representation.js.map +1 -1
- package/lib/commonjs/mol-canvas3d/canvas3d.d.ts +8 -8
- package/lib/commonjs/mol-canvas3d/canvas3d.js +3 -3
- package/lib/commonjs/mol-canvas3d/canvas3d.js.map +1 -1
- package/lib/commonjs/mol-canvas3d/controls/trackball.d.ts +2 -2
- package/lib/commonjs/mol-canvas3d/helper/camera-helper.d.ts +3 -3
- package/lib/commonjs/mol-canvas3d/helper/handle-helper.d.ts +1 -1
- package/lib/commonjs/mol-canvas3d/helper/handle-helper.js +1 -1
- package/lib/commonjs/mol-canvas3d/helper/handle-helper.js.map +1 -1
- package/lib/commonjs/mol-canvas3d/passes/image.d.ts +2 -2
- package/lib/commonjs/mol-canvas3d/passes/wboit.js +1 -1
- package/lib/commonjs/mol-canvas3d/passes/wboit.js.map +1 -1
- package/lib/commonjs/mol-canvas3d/util.js +1 -1
- package/lib/commonjs/mol-canvas3d/util.js.map +1 -1
- package/lib/commonjs/mol-data/db/table.js +1 -1
- package/lib/commonjs/mol-data/db/table.js.map +1 -1
- package/lib/commonjs/mol-data/int/_spec/sorted-ranges.spec.js +1 -1
- package/lib/commonjs/mol-data/int/_spec/sorted-ranges.spec.js.map +1 -1
- package/lib/commonjs/mol-data/int/impl/ordered-set.d.ts +3 -3
- package/lib/commonjs/mol-data/int/impl/sorted-array.d.ts +1 -1
- package/lib/commonjs/mol-data/int/impl/sorted-array.js +2 -2
- package/lib/commonjs/mol-data/int/impl/sorted-array.js.map +1 -1
- package/lib/commonjs/mol-data/int/tuple.js +1 -1
- package/lib/commonjs/mol-data/int/tuple.js.map +1 -1
- package/lib/commonjs/mol-data/util/_spec/interval-iterator.spec.js +1 -1
- package/lib/commonjs/mol-data/util/_spec/interval-iterator.spec.js.map +1 -1
- package/lib/commonjs/mol-geo/geometry/base.d.ts +3 -3
- package/lib/commonjs/mol-geo/geometry/cylinders/cylinders.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/direct-volume/direct-volume.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/image/image.d.ts +3 -3
- package/lib/commonjs/mol-geo/geometry/lines/lines.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/mesh/mesh.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/mesh/mesh.js +1 -1
- package/lib/commonjs/mol-geo/geometry/mesh/mesh.js.map +1 -1
- package/lib/commonjs/mol-geo/geometry/points/points.d.ts +3 -3
- package/lib/commonjs/mol-geo/geometry/spheres/spheres.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/text/font-atlas.js +1 -1
- package/lib/commonjs/mol-geo/geometry/text/font-atlas.js.map +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-geo/primitive/polyhedron.js +1 -1
- package/lib/commonjs/mol-geo/primitive/polyhedron.js.map +1 -1
- package/lib/commonjs/mol-gl/_spec/gl.shim.js +4 -4
- package/lib/commonjs/mol-gl/_spec/gl.shim.js.map +1 -1
- package/lib/commonjs/mol-gl/compute/grid3d.js +3 -3
- package/lib/commonjs/mol-gl/compute/grid3d.js.map +1 -1
- package/lib/commonjs/mol-gl/compute/histogram-pyramid/reduction.js +4 -4
- package/lib/commonjs/mol-gl/compute/histogram-pyramid/reduction.js.map +1 -1
- package/lib/commonjs/mol-gl/renderable/util.js +1 -1
- package/lib/commonjs/mol-gl/renderable/util.js.map +1 -1
- package/lib/commonjs/mol-gl/renderer.d.ts +2 -2
- package/lib/commonjs/mol-gl/scene.js +1 -1
- package/lib/commonjs/mol-gl/scene.js.map +1 -1
- package/lib/commonjs/mol-gl/shader-code.js +8 -8
- package/lib/commonjs/mol-gl/shader-code.js.map +1 -1
- package/lib/commonjs/mol-gl/webgl/buffer.d.ts +3 -2
- package/lib/commonjs/mol-gl/webgl/buffer.js +5 -5
- package/lib/commonjs/mol-gl/webgl/buffer.js.map +1 -1
- package/lib/commonjs/mol-gl/webgl/compat.js +3 -3
- package/lib/commonjs/mol-gl/webgl/compat.js.map +1 -1
- package/lib/commonjs/mol-gl/webgl/context.d.ts +1 -1
- package/lib/commonjs/mol-gl/webgl/context.js +2 -2
- package/lib/commonjs/mol-gl/webgl/context.js.map +1 -1
- package/lib/commonjs/mol-gl/webgl/framebuffer.js +1 -1
- package/lib/commonjs/mol-gl/webgl/framebuffer.js.map +1 -1
- package/lib/commonjs/mol-gl/webgl/program.d.ts +1 -1
- package/lib/commonjs/mol-gl/webgl/program.js +14 -12
- package/lib/commonjs/mol-gl/webgl/program.js.map +1 -1
- package/lib/commonjs/mol-gl/webgl/render-item.d.ts +3 -2
- package/lib/commonjs/mol-gl/webgl/render-item.js +6 -3
- package/lib/commonjs/mol-gl/webgl/render-item.js.map +1 -1
- package/lib/commonjs/mol-gl/webgl/resources.js +1 -1
- package/lib/commonjs/mol-gl/webgl/resources.js.map +1 -1
- package/lib/commonjs/mol-gl/webgl/shader.js +3 -3
- package/lib/commonjs/mol-gl/webgl/shader.js.map +1 -1
- package/lib/commonjs/mol-gl/webgl/state.d.ts +4 -1
- package/lib/commonjs/mol-gl/webgl/state.js +25 -1
- package/lib/commonjs/mol-gl/webgl/state.js.map +1 -1
- package/lib/commonjs/mol-gl/webgl/texture.js +2 -2
- package/lib/commonjs/mol-gl/webgl/texture.js.map +1 -1
- package/lib/commonjs/mol-gl/webgl/uniform.js +2 -2
- package/lib/commonjs/mol-gl/webgl/uniform.js.map +1 -1
- package/lib/commonjs/mol-io/common/file-handle.js +1 -1
- package/lib/commonjs/mol-io/common/file-handle.js.map +1 -1
- package/lib/commonjs/mol-io/common/typed-array.js +1 -1
- package/lib/commonjs/mol-io/common/typed-array.js.map +1 -1
- package/lib/commonjs/mol-io/reader/ccp4/parser.js +1 -1
- package/lib/commonjs/mol-io/reader/ccp4/parser.js.map +1 -1
- package/lib/commonjs/mol-io/reader/cif/binary/parser.js +1 -1
- package/lib/commonjs/mol-io/reader/cif/binary/parser.js.map +1 -1
- package/lib/commonjs/mol-io/reader/cif/data-model.js +7 -7
- package/lib/commonjs/mol-io/reader/cif/data-model.js.map +1 -1
- package/lib/commonjs/mol-io/reader/cif/schema/ccd.d.ts +2 -2
- package/lib/commonjs/mol-io/reader/cif/schema/density-server.d.ts +2 -2
- package/lib/commonjs/mol-io/reader/cif/schema/mmcif-extras.d.ts +3 -3
- package/lib/commonjs/mol-io/reader/cif/schema/mmcif.d.ts +14 -14
- package/lib/commonjs/mol-io/reader/cif/schema.js +7 -7
- package/lib/commonjs/mol-io/reader/cif/schema.js.map +1 -1
- package/lib/commonjs/mol-io/reader/cif/text/parser.js +2 -2
- package/lib/commonjs/mol-io/reader/cif/text/parser.js.map +1 -1
- package/lib/commonjs/mol-io/reader/dcd/parser.js +2 -2
- package/lib/commonjs/mol-io/reader/dcd/parser.js.map +1 -1
- package/lib/commonjs/mol-io/reader/ply/schema.d.ts +1 -1
- package/lib/commonjs/mol-io/reader/ply/schema.js +1 -1
- package/lib/commonjs/mol-io/reader/ply/schema.js.map +1 -1
- package/lib/commonjs/mol-io/reader/result.js +1 -1
- package/lib/commonjs/mol-io/reader/result.js.map +1 -1
- package/lib/commonjs/mol-io/writer/cif/encoder/text.js +3 -3
- package/lib/commonjs/mol-io/writer/cif/encoder/text.js.map +1 -1
- package/lib/commonjs/mol-io/writer/cif/encoder.js +5 -5
- package/lib/commonjs/mol-io/writer/cif/encoder.js.map +1 -1
- package/lib/commonjs/mol-io/writer/mol/encoder.js +4 -4
- package/lib/commonjs/mol-io/writer/mol/encoder.js.map +1 -1
- package/lib/commonjs/mol-io/writer/mol2/encoder.js +6 -6
- package/lib/commonjs/mol-io/writer/mol2/encoder.js.map +1 -1
- package/lib/commonjs/mol-math/geometry/gaussian-density/gpu.js +1 -1
- package/lib/commonjs/mol-math/geometry/gaussian-density/gpu.js.map +1 -1
- package/lib/commonjs/mol-math/geometry/spacegroup/construction.js +8 -8
- package/lib/commonjs/mol-math/geometry/spacegroup/construction.js.map +1 -1
- package/lib/commonjs/mol-math/geometry/spacegroup/tables.js +1 -1
- package/lib/commonjs/mol-math/geometry/spacegroup/tables.js.map +1 -1
- package/lib/commonjs/mol-math/geometry/symmetry-operator.js +4 -4
- package/lib/commonjs/mol-math/geometry/symmetry-operator.js.map +1 -1
- package/lib/commonjs/mol-math/graph/inter-unit-graph.js +2 -2
- package/lib/commonjs/mol-math/graph/inter-unit-graph.js.map +1 -1
- package/lib/commonjs/mol-math/linear-algebra/3d/quat.js +1 -1
- package/lib/commonjs/mol-math/linear-algebra/3d/quat.js.map +1 -1
- package/lib/commonjs/mol-math/linear-algebra/3d/vec2.js +1 -1
- package/lib/commonjs/mol-math/linear-algebra/3d/vec2.js.map +1 -1
- package/lib/commonjs/mol-math/linear-algebra/3d/vec3.js +1 -1
- package/lib/commonjs/mol-math/linear-algebra/3d/vec3.js.map +1 -1
- package/lib/commonjs/mol-math/linear-algebra/3d/vec4.js +1 -1
- package/lib/commonjs/mol-math/linear-algebra/3d/vec4.js.map +1 -1
- package/lib/commonjs/mol-model/loci.d.ts +20 -20
- package/lib/commonjs/mol-model/sequence/sequence.js +2 -2
- package/lib/commonjs/mol-model/sequence/sequence.js.map +1 -1
- package/lib/commonjs/mol-model/shape/shape.d.ts +1 -1
- package/lib/commonjs/mol-model/structure/export/categories/atom_site.js +2 -2
- package/lib/commonjs/mol-model/structure/export/categories/atom_site.js.map +1 -1
- package/lib/commonjs/mol-model/structure/export/categories/atom_site_operator_mapping.js +1 -1
- package/lib/commonjs/mol-model/structure/export/categories/atom_site_operator_mapping.js.map +1 -1
- package/lib/commonjs/mol-model/structure/export/categories/secondary-structure.js +1 -1
- package/lib/commonjs/mol-model/structure/export/categories/secondary-structure.js.map +1 -1
- package/lib/commonjs/mol-model/structure/export/mmcif.js +1 -1
- package/lib/commonjs/mol-model/structure/export/mmcif.js.map +1 -1
- package/lib/commonjs/mol-model/structure/model/properties/atomic/bonds.js +2 -2
- package/lib/commonjs/mol-model/structure/model/properties/atomic/bonds.js.map +1 -1
- package/lib/commonjs/mol-model/structure/model/properties/symmetry.js +3 -3
- package/lib/commonjs/mol-model/structure/model/properties/symmetry.js.map +1 -1
- package/lib/commonjs/mol-model/structure/model/properties/utils/atomic-index.js +2 -2
- package/lib/commonjs/mol-model/structure/model/properties/utils/atomic-index.js.map +1 -1
- package/lib/commonjs/mol-model/structure/model/properties/utils/coarse-keys.js +1 -1
- package/lib/commonjs/mol-model/structure/model/properties/utils/coarse-keys.js.map +1 -1
- package/lib/commonjs/mol-model/structure/model/properties/utils/residue-set.js +1 -1
- package/lib/commonjs/mol-model/structure/model/properties/utils/residue-set.js.map +1 -1
- package/lib/commonjs/mol-model/structure/query/context.js +1 -1
- package/lib/commonjs/mol-model/structure/query/context.js.map +1 -1
- package/lib/commonjs/mol-model/structure/structure/carbohydrates/compute.js +1 -1
- package/lib/commonjs/mol-model/structure/structure/carbohydrates/compute.js.map +1 -1
- package/lib/commonjs/mol-model/structure/structure/element/loci.js +2 -2
- package/lib/commonjs/mol-model/structure/structure/element/loci.js.map +1 -1
- package/lib/commonjs/mol-model/structure/structure/element/util.js +1 -1
- package/lib/commonjs/mol-model/structure/structure/element/util.js.map +1 -1
- package/lib/commonjs/mol-model/structure/structure/properties.d.ts +2 -2
- package/lib/commonjs/mol-model/structure/structure/properties.js +1 -1
- package/lib/commonjs/mol-model/structure/structure/properties.js.map +1 -1
- package/lib/commonjs/mol-model/structure/structure/structure.js +1 -1
- package/lib/commonjs/mol-model/structure/structure/structure.js.map +1 -1
- package/lib/commonjs/mol-model/structure/structure/symmetry.js +3 -3
- package/lib/commonjs/mol-model/structure/structure/symmetry.js.map +1 -1
- package/lib/commonjs/mol-model/structure/structure/unit.d.ts +4 -4
- package/lib/commonjs/mol-model/structure/structure/util/superposition-db-mapping.js +1 -1
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1
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+
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|
|
@@ -125,7 +125,7 @@ function _parseDcd(data) {
|
|
|
125
125
|
// xyz coordinates
|
|
126
126
|
for (var j = 0; j < 3; ++j) {
|
|
127
127
|
if (dv.getInt32(nextPos, ef) !== natom4) {
|
|
128
|
-
throw new Error("dcd bad format, coord block start: "
|
|
128
|
+
throw new Error("dcd bad format, coord block start: ".concat(i, ", ").concat(j));
|
|
129
129
|
}
|
|
130
130
|
nextPos += 4; // block start
|
|
131
131
|
var c = new Float32Array(data.buffer, nextPos, natom);
|
|
@@ -137,7 +137,7 @@ function _parseDcd(data) {
|
|
|
137
137
|
frame.z = c;
|
|
138
138
|
nextPos += natom4;
|
|
139
139
|
if (dv.getInt32(nextPos, ef) !== natom4) {
|
|
140
|
-
throw new Error("dcd bad format, coord block end: "
|
|
140
|
+
throw new Error("dcd bad format, coord block end: ".concat(i, ", ").concat(j));
|
|
141
141
|
}
|
|
142
142
|
nextPos += 4; // block end
|
|
143
143
|
}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"parser.js","sourceRoot":"","sources":["../../../../../src/mol-io/reader/dcd/parser.ts"],"names":[],"mappings":";AAAA;;;;GAIG;;;;AAEH,oCAAmD;AACnD,8CAAyC;AAEzC,8CAAoD;AA6BpD,SAAgB,SAAS,CAAC,IAAgB;IACtC,qEAAqE;IAErE,0CAA0C;IAC1C,gEAAgE;IAChE,0EAA0E;IAC1E,6EAA6E;IAC7E,mCAAmC;IACnC,uEAAuE;IACvE,6EAA6E;IAC7E,wBAAwB;IACxB,4BAA4B;IAC5B,wBAAwB;IACxB,6EAA6E;IAC7E,QAAQ;IACR,SAAS;IACT,MAAM;IACN,6EAA6E;IAC7E,mCAAmC;IACnC,kBAAkB;IAClB,kBAAkB;IAClB,6EAA6E;IAE7E,IAAM,EAAE,GAAG,IAAI,QAAQ,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;IAErC,IAAM,MAAM,GAAuB,MAAM,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC;IACvD,IAAM,MAAM,GAAe,EAAE,CAAC;IAE9B,IAAI,OAAO,GAAG,CAAC,CAAC;IAEhB,eAAe;IAEf,IAAM,OAAO,GAAG,IAAI,UAAU,CAAC,IAAI,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC;IACnD,IAAM,EAAE,GAAG,OAAO,CAAC,CAAC,CAAC,KAAK,EAAE,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,CAAC,iBAAiB;IAC3D,+DAA+D;IAC/D,IAAI,OAAO,CAAC,CAAC,CAAC,KAAK,EAAE,EAAE;QACnB,IAAM,CAAC,GAAG,IAAI,CAAC,UAAU,CAAC;QAC1B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE;YAC3B,EAAE,CAAC,UAAU,CAAC,CAAC,EAAE,EAAE,CAAC,UAAU,CAAC,CAAC,CAAC,EAAE,IAAI,CAAC,CAAC;SAC5C;KACJ;IACD,IAAI,OAAO,CAAC,CAAC,CAAC,KAAK,EAAE,EAAE;QACnB,MAAM,IAAI,KAAK,CAAC,oCAAoC,CAAC,CAAC;KACzD;IAED,uCAAuC;IACvC,IAAM,YAAY,GAAG,MAAM,CAAC,YAAY,CACpC,EAAE,CAAC,QAAQ,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,QAAQ,CAAC,CAAC,CAAC,EAC9B,EAAE,CAAC,QAAQ,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,QAAQ,CAAC,CAAC,CAAC,CACjC,CAAC;IACF,IAAI,YAAY,KAAK,MAAM,EAAE;QACzB,MAAM,IAAI,KAAK,CAAC,+BAA+B,CAAC,CAAC;KACpD;IACD,IAAI,QAAQ,GAAG,KAAK,CAAC;IACrB,IAAI,UAAU,GAAG,KAAK,CAAC;IACvB,IAAI,QAAQ,GAAG,KAAK,CAAC;IACrB,4CAA4C;IAC5C,IAAI,OAAO,CAAC,EAAE,CAAC,KAAK,CAAC,EAAE;QACnB,QAAQ,GAAG,IAAI,CAAC;QAChB,IAAI,OAAO,CAAC,EAAE,CAAC,KAAK,CAAC;YAAE,UAAU,GAAG,IAAI,CAAC;QACzC,IAAI,OAAO,CAAC,EAAE,CAAC,KAAK,CAAC;YAAE,QAAQ,GAAG,IAAI,CAAC;KAC1C;IACD,MAAM,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,CAAC;IACzB,MAAM,CAAC,MAAM,GAAG,OAAO,CAAC,CAAC,CAAC,CAAC;IAC3B,MAAM,CAAC,KAAK,GAAG,OAAO,CAAC,CAAC,CAAC,CAAC;IAC1B,MAAM,CAAC,KAAK,GAAG,OAAO,CAAC,EAAE,CAAC,CAAC;IAE3B,IAAI,QAAQ,EAAE;QACV,MAAM,CAAC,KAAK,GAAG,EAAE,CAAC,UAAU,CAAC,EAAE,EAAE,EAAE,CAAC,CAAC;KACxC;SAAM;QACH,MAAM,CAAC,KAAK,GAAG,EAAE,CAAC,UAAU,CAAC,EAAE,EAAE,EAAE,CAAC,CAAC;KACxC;IAED,IAAI,OAAO,CAAC,EAAE,CAAC,KAAK,EAAE,EAAE;QACpB,MAAM,IAAI,KAAK,CAAC,kCAAkC,CAAC,CAAC;KACvD;IACD,OAAO,GAAG,OAAO,GAAG,EAAE,GAAG,CAAC,GAAG,CAAC,CAAC;IAE/B,cAAc;IAEd,IAAM,QAAQ,GAAG,EAAE,CAAC,QAAQ,CAAC,OAAO,EAAE,EAAE,CAAC,CAAC;IAC1C,IAAM,UAAU,GAAG,OAAO,GAAG,CAAC,CAAC;IAC/B,IAAI,CAAC,QAAQ,GAAG,CAAC,CAAC,GAAG,EAAE,KAAK,CAAC,EAAE;QAC3B,MAAM,IAAI,KAAK,CAAC,mCAAmC,CAAC,CAAC;KACxD;IACD,MAAM,CAAC,KAAK,GAAG,IAAA,sBAAa,EAAC,IAAI,CAAC,QAAQ,CAAC,UAAU,EAAE,QAAQ,CAAC,CAAC,CAAC;IAClE,IAAI,EAAE,CAAC,QAAQ,CAAC,UAAU,GAAG,QAAQ,GAAG,CAAC,GAAG,CAAC,EAAE,EAAE,CAAC,KAAK,QAAQ,EAAE;QAC7D,MAAM,IAAI,KAAK,CAAC,iCAAiC,CAAC,CAAC;KACtD;IAED,OAAO,GAAG,OAAO,GAAG,QAAQ,GAAG,CAAC,CAAC;IAEjC,cAAc;IAEd,IAAI,EAAE,CAAC,QAAQ,CAAC,OAAO,EAAE,EAAE,CAAC,KAAK,CAAC,EAAE;QAChC,MAAM,IAAI,KAAK,CAAC,mCAAmC,CAAC,CAAC;KACxD;IACD,MAAM,CAAC,KAAK,GAAG,EAAE,CAAC,QAAQ,CAAC,OAAO,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC;IAC5C,IAAI,EAAE,CAAC,QAAQ,CAAC,OAAO,GAAG,CAAC,EAAE,EAAE,CAAC,KAAK,CAAC,EAAE;QACpC,MAAM,IAAI,KAAK,CAAC,iCAAiC,CAAC,CAAC;KACtD;IACD,OAAO,GAAG,OAAO,GAAG,CAAC,GAAG,CAAC,CAAC;IAE1B,oBAAoB;IAEpB,IAAI,MAAM,CAAC,KAAK,GAAG,CAAC,EAAE;QAClB,mDAAmD;QACnD,MAAM,IAAI,KAAK,CAAC,mDAAmD,CAAC,CAAC;KACxE;IAED,SAAS;IACT,IAAM,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC;IAC3B,IAAM,MAAM,GAAG,KAAK,GAAG,CAAC,CAAC;IAEzB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,CAAC,IAAI,EAAE,CAAC,GAAG,CAAC,EAAE,EAAE,CAAC,EAAE;QACzC,IAAM,KAAK,GAAsB,MAAM,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC;QACrD,KAAK,CAAC,YAAY,GAAG,KAAK,CAAC;QAE3B,IAAI,UAAU,EAAE;YACZ,OAAO,IAAI,CAAC,CAAC,CAAC,cAAc;YAC5B,KAAK,CAAC,IAAI,GAAG;gBACT,EAAE,CAAC,UAAU,CAAC,OAAO,EAAE,EAAE,CAAC;gBAC1B,EAAE,CAAC,UAAU,CAAC,OAAO,GAAG,CAAC,EAAE,EAAE,CAAC;gBAC9B,EAAE,CAAC,UAAU,CAAC,OAAO,GAAG,CAAC,GAAG,CAAC,EAAE,EAAE,CAAC;gBAClC,EAAE,CAAC,UAAU,CAAC,OAAO,GAAG,CAAC,GAAG,CAAC,EAAE,EAAE,CAAC;gBAClC,EAAE,CAAC,UAAU,CAAC,OAAO,GAAG,CAAC,GAAG,CAAC,EAAE,EAAE,CAAC;gBAClC,EAAE,CAAC,UAAU,CAAC,OAAO,GAAG,CAAC,GAAG,CAAC,EAAE,EAAE,CAAC;aAC5B,CAAC;YACX,OAAO,IAAI,EAAE,CAAC;YACd,OAAO,IAAI,CAAC,CAAC,CAAC,YAAY;SAC7B;QAED,kBAAkB;QAClB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,EAAE,EAAE,CAAC,EAAE;YACxB,IAAI,EAAE,CAAC,QAAQ,CAAC,OAAO,EAAE,EAAE,CAAC,KAAK,MAAM,EAAE;gBACrC,MAAM,IAAI,KAAK,CAAC,
|
|
1
|
+
{"version":3,"file":"parser.js","sourceRoot":"","sources":["../../../../../src/mol-io/reader/dcd/parser.ts"],"names":[],"mappings":";AAAA;;;;GAIG;;;;AAEH,oCAAmD;AACnD,8CAAyC;AAEzC,8CAAoD;AA6BpD,SAAgB,SAAS,CAAC,IAAgB;IACtC,qEAAqE;IAErE,0CAA0C;IAC1C,gEAAgE;IAChE,0EAA0E;IAC1E,6EAA6E;IAC7E,mCAAmC;IACnC,uEAAuE;IACvE,6EAA6E;IAC7E,wBAAwB;IACxB,4BAA4B;IAC5B,wBAAwB;IACxB,6EAA6E;IAC7E,QAAQ;IACR,SAAS;IACT,MAAM;IACN,6EAA6E;IAC7E,mCAAmC;IACnC,kBAAkB;IAClB,kBAAkB;IAClB,6EAA6E;IAE7E,IAAM,EAAE,GAAG,IAAI,QAAQ,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;IAErC,IAAM,MAAM,GAAuB,MAAM,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC;IACvD,IAAM,MAAM,GAAe,EAAE,CAAC;IAE9B,IAAI,OAAO,GAAG,CAAC,CAAC;IAEhB,eAAe;IAEf,IAAM,OAAO,GAAG,IAAI,UAAU,CAAC,IAAI,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC;IACnD,IAAM,EAAE,GAAG,OAAO,CAAC,CAAC,CAAC,KAAK,EAAE,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,CAAC,iBAAiB;IAC3D,+DAA+D;IAC/D,IAAI,OAAO,CAAC,CAAC,CAAC,KAAK,EAAE,EAAE;QACnB,IAAM,CAAC,GAAG,IAAI,CAAC,UAAU,CAAC;QAC1B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE;YAC3B,EAAE,CAAC,UAAU,CAAC,CAAC,EAAE,EAAE,CAAC,UAAU,CAAC,CAAC,CAAC,EAAE,IAAI,CAAC,CAAC;SAC5C;KACJ;IACD,IAAI,OAAO,CAAC,CAAC,CAAC,KAAK,EAAE,EAAE;QACnB,MAAM,IAAI,KAAK,CAAC,oCAAoC,CAAC,CAAC;KACzD;IAED,uCAAuC;IACvC,IAAM,YAAY,GAAG,MAAM,CAAC,YAAY,CACpC,EAAE,CAAC,QAAQ,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,QAAQ,CAAC,CAAC,CAAC,EAC9B,EAAE,CAAC,QAAQ,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,QAAQ,CAAC,CAAC,CAAC,CACjC,CAAC;IACF,IAAI,YAAY,KAAK,MAAM,EAAE;QACzB,MAAM,IAAI,KAAK,CAAC,+BAA+B,CAAC,CAAC;KACpD;IACD,IAAI,QAAQ,GAAG,KAAK,CAAC;IACrB,IAAI,UAAU,GAAG,KAAK,CAAC;IACvB,IAAI,QAAQ,GAAG,KAAK,CAAC;IACrB,4CAA4C;IAC5C,IAAI,OAAO,CAAC,EAAE,CAAC,KAAK,CAAC,EAAE;QACnB,QAAQ,GAAG,IAAI,CAAC;QAChB,IAAI,OAAO,CAAC,EAAE,CAAC,KAAK,CAAC;YAAE,UAAU,GAAG,IAAI,CAAC;QACzC,IAAI,OAAO,CAAC,EAAE,CAAC,KAAK,CAAC;YAAE,QAAQ,GAAG,IAAI,CAAC;KAC1C;IACD,MAAM,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,CAAC;IACzB,MAAM,CAAC,MAAM,GAAG,OAAO,CAAC,CAAC,CAAC,CAAC;IAC3B,MAAM,CAAC,KAAK,GAAG,OAAO,CAAC,CAAC,CAAC,CAAC;IAC1B,MAAM,CAAC,KAAK,GAAG,OAAO,CAAC,EAAE,CAAC,CAAC;IAE3B,IAAI,QAAQ,EAAE;QACV,MAAM,CAAC,KAAK,GAAG,EAAE,CAAC,UAAU,CAAC,EAAE,EAAE,EAAE,CAAC,CAAC;KACxC;SAAM;QACH,MAAM,CAAC,KAAK,GAAG,EAAE,CAAC,UAAU,CAAC,EAAE,EAAE,EAAE,CAAC,CAAC;KACxC;IAED,IAAI,OAAO,CAAC,EAAE,CAAC,KAAK,EAAE,EAAE;QACpB,MAAM,IAAI,KAAK,CAAC,kCAAkC,CAAC,CAAC;KACvD;IACD,OAAO,GAAG,OAAO,GAAG,EAAE,GAAG,CAAC,GAAG,CAAC,CAAC;IAE/B,cAAc;IAEd,IAAM,QAAQ,GAAG,EAAE,CAAC,QAAQ,CAAC,OAAO,EAAE,EAAE,CAAC,CAAC;IAC1C,IAAM,UAAU,GAAG,OAAO,GAAG,CAAC,CAAC;IAC/B,IAAI,CAAC,QAAQ,GAAG,CAAC,CAAC,GAAG,EAAE,KAAK,CAAC,EAAE;QAC3B,MAAM,IAAI,KAAK,CAAC,mCAAmC,CAAC,CAAC;KACxD;IACD,MAAM,CAAC,KAAK,GAAG,IAAA,sBAAa,EAAC,IAAI,CAAC,QAAQ,CAAC,UAAU,EAAE,QAAQ,CAAC,CAAC,CAAC;IAClE,IAAI,EAAE,CAAC,QAAQ,CAAC,UAAU,GAAG,QAAQ,GAAG,CAAC,GAAG,CAAC,EAAE,EAAE,CAAC,KAAK,QAAQ,EAAE;QAC7D,MAAM,IAAI,KAAK,CAAC,iCAAiC,CAAC,CAAC;KACtD;IAED,OAAO,GAAG,OAAO,GAAG,QAAQ,GAAG,CAAC,CAAC;IAEjC,cAAc;IAEd,IAAI,EAAE,CAAC,QAAQ,CAAC,OAAO,EAAE,EAAE,CAAC,KAAK,CAAC,EAAE;QAChC,MAAM,IAAI,KAAK,CAAC,mCAAmC,CAAC,CAAC;KACxD;IACD,MAAM,CAAC,KAAK,GAAG,EAAE,CAAC,QAAQ,CAAC,OAAO,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC;IAC5C,IAAI,EAAE,CAAC,QAAQ,CAAC,OAAO,GAAG,CAAC,EAAE,EAAE,CAAC,KAAK,CAAC,EAAE;QACpC,MAAM,IAAI,KAAK,CAAC,iCAAiC,CAAC,CAAC;KACtD;IACD,OAAO,GAAG,OAAO,GAAG,CAAC,GAAG,CAAC,CAAC;IAE1B,oBAAoB;IAEpB,IAAI,MAAM,CAAC,KAAK,GAAG,CAAC,EAAE;QAClB,mDAAmD;QACnD,MAAM,IAAI,KAAK,CAAC,mDAAmD,CAAC,CAAC;KACxE;IAED,SAAS;IACT,IAAM,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC;IAC3B,IAAM,MAAM,GAAG,KAAK,GAAG,CAAC,CAAC;IAEzB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,CAAC,IAAI,EAAE,CAAC,GAAG,CAAC,EAAE,EAAE,CAAC,EAAE;QACzC,IAAM,KAAK,GAAsB,MAAM,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC;QACrD,KAAK,CAAC,YAAY,GAAG,KAAK,CAAC;QAE3B,IAAI,UAAU,EAAE;YACZ,OAAO,IAAI,CAAC,CAAC,CAAC,cAAc;YAC5B,KAAK,CAAC,IAAI,GAAG;gBACT,EAAE,CAAC,UAAU,CAAC,OAAO,EAAE,EAAE,CAAC;gBAC1B,EAAE,CAAC,UAAU,CAAC,OAAO,GAAG,CAAC,EAAE,EAAE,CAAC;gBAC9B,EAAE,CAAC,UAAU,CAAC,OAAO,GAAG,CAAC,GAAG,CAAC,EAAE,EAAE,CAAC;gBAClC,EAAE,CAAC,UAAU,CAAC,OAAO,GAAG,CAAC,GAAG,CAAC,EAAE,EAAE,CAAC;gBAClC,EAAE,CAAC,UAAU,CAAC,OAAO,GAAG,CAAC,GAAG,CAAC,EAAE,EAAE,CAAC;gBAClC,EAAE,CAAC,UAAU,CAAC,OAAO,GAAG,CAAC,GAAG,CAAC,EAAE,EAAE,CAAC;aAC5B,CAAC;YACX,OAAO,IAAI,EAAE,CAAC;YACd,OAAO,IAAI,CAAC,CAAC,CAAC,YAAY;SAC7B;QAED,kBAAkB;QAClB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,EAAE,EAAE,CAAC,EAAE;YACxB,IAAI,EAAE,CAAC,QAAQ,CAAC,OAAO,EAAE,EAAE,CAAC,KAAK,MAAM,EAAE;gBACrC,MAAM,IAAI,KAAK,CAAC,6CAAsC,CAAC,eAAK,CAAC,CAAE,CAAC,CAAC;aACpE;YACD,OAAO,IAAI,CAAC,CAAC,CAAC,cAAc;YAC5B,IAAM,CAAC,GAAG,IAAI,YAAY,CAAC,IAAI,CAAC,MAAM,EAAE,OAAO,EAAE,KAAK,CAAC,CAAC;YACxD,IAAI,CAAC,KAAK,CAAC;gBAAE,KAAK,CAAC,CAAC,GAAG,CAAC,CAAC;iBACpB,IAAI,CAAC,KAAK,CAAC;gBAAE,KAAK,CAAC,CAAC,GAAG,CAAC,CAAC;;gBACzB,KAAK,CAAC,CAAC,GAAG,CAAC,CAAC;YAEjB,OAAO,IAAI,MAAM,CAAC;YAClB,IAAI,EAAE,CAAC,QAAQ,CAAC,OAAO,EAAE,EAAE,CAAC,KAAK,MAAM,EAAE;gBACrC,MAAM,IAAI,KAAK,CAAC,2CAAoC,CAAC,eAAK,CAAC,CAAE,CAAC,CAAC;aAClE;YACD,OAAO,IAAI,CAAC,CAAC,CAAC,YAAY;SAC7B;QAED,IAAI,QAAQ,EAAE;YACV,IAAM,KAAK,GAAG,EAAE,CAAC,QAAQ,CAAC,OAAO,EAAE,EAAE,CAAC,CAAC;YACvC,OAAO,IAAI,CAAC,GAAG,KAAK,GAAG,CAAC,CAAC,CAAC,iCAAiC;SAC9D;QAED,MAAM,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;KACtB;IACD,OAAO,EAAE,MAAM,QAAA,EAAE,MAAM,QAAA,EAAE,CAAC;AAC9B,CAAC;AA9JD,8BA8JC;AAED,SAAgB,QAAQ,CAAC,IAAgB;IAAzC,iBASC;IARG,OAAO,eAAI,CAAC,MAAM,CAAkB,WAAW,EAAE,UAAM,GAAG;;;YACtD,IAAI;gBACM,OAAO,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC;gBAChC,sBAAO,qBAAM,CAAC,OAAO,CAAC,OAAO,CAAC,EAAC;aAClC;YAAC,OAAO,CAAC,EAAE;gBACR,sBAAO,qBAAM,CAAC,KAAK,CAAC,CAAC,CAAC,EAAC;aAC1B;;;SACJ,CAAC,CAAC;AACP,CAAC;AATD,4BASC"}
|
|
@@ -24,7 +24,7 @@ export declare const PlyTypeByteLength: {
|
|
|
24
24
|
};
|
|
25
25
|
export declare type PlyType = keyof typeof PlyTypeByteLength;
|
|
26
26
|
export declare const PlyTypes: Set<string>;
|
|
27
|
-
export declare function PlyType(str: string): "
|
|
27
|
+
export declare function PlyType(str: string): "double" | "float" | "char" | "int" | "uint8" | "int8" | "uint16" | "int16" | "uint32" | "int32" | "float32" | "ushort" | "uchar" | "short" | "uint" | "float64";
|
|
28
28
|
export interface PlyFile {
|
|
29
29
|
readonly comments: ReadonlyArray<string>;
|
|
30
30
|
readonly elementNames: ReadonlyArray<string>;
|
|
@@ -29,7 +29,7 @@ exports.PlyTypeByteLength = {
|
|
|
29
29
|
exports.PlyTypes = new Set(Object.keys(exports.PlyTypeByteLength));
|
|
30
30
|
function PlyType(str) {
|
|
31
31
|
if (!exports.PlyTypes.has(str))
|
|
32
|
-
throw new Error("unknown ply type '"
|
|
32
|
+
throw new Error("unknown ply type '".concat(str, "'"));
|
|
33
33
|
return str;
|
|
34
34
|
}
|
|
35
35
|
exports.PlyType = PlyType;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"schema.js","sourceRoot":"","sources":["../../../../../src/mol-io/reader/ply/schema.ts"],"names":[],"mappings":";AAAA;;;;GAIG;;;AAIH,yCAAyC;AACzC,kDAAkD;AAErC,QAAA,iBAAiB,GAAG;IAC7B,MAAM,EAAE,CAAC;IACT,OAAO,EAAE,CAAC;IACV,OAAO,EAAE,CAAC;IACV,QAAQ,EAAE,CAAC;IACX,KAAK,EAAE,CAAC;IACR,MAAM,EAAE,CAAC;IACT,OAAO,EAAE,CAAC;IACV,QAAQ,EAAE,CAAC;IAEX,MAAM,EAAE,CAAC;IACT,OAAO,EAAE,CAAC;IACV,OAAO,EAAE,CAAC;IACV,QAAQ,EAAE,CAAC;IACX,OAAO,EAAE,CAAC;IACV,QAAQ,EAAE,CAAC;IACX,SAAS,EAAE,CAAC;IACZ,SAAS,EAAE,CAAC;CACf,CAAC;AAEW,QAAA,QAAQ,GAAG,IAAI,GAAG,CAAC,MAAM,CAAC,IAAI,CAAC,yBAAiB,CAAC,CAAC,CAAC;AAChE,SAAgB,OAAO,CAAC,GAAW;IAC/B,IAAI,CAAC,gBAAQ,CAAC,GAAG,CAAC,GAAG,CAAC;QAAE,MAAM,IAAI,KAAK,CAAC,
|
|
1
|
+
{"version":3,"file":"schema.js","sourceRoot":"","sources":["../../../../../src/mol-io/reader/ply/schema.ts"],"names":[],"mappings":";AAAA;;;;GAIG;;;AAIH,yCAAyC;AACzC,kDAAkD;AAErC,QAAA,iBAAiB,GAAG;IAC7B,MAAM,EAAE,CAAC;IACT,OAAO,EAAE,CAAC;IACV,OAAO,EAAE,CAAC;IACV,QAAQ,EAAE,CAAC;IACX,KAAK,EAAE,CAAC;IACR,MAAM,EAAE,CAAC;IACT,OAAO,EAAE,CAAC;IACV,QAAQ,EAAE,CAAC;IAEX,MAAM,EAAE,CAAC;IACT,OAAO,EAAE,CAAC;IACV,OAAO,EAAE,CAAC;IACV,QAAQ,EAAE,CAAC;IACX,OAAO,EAAE,CAAC;IACV,QAAQ,EAAE,CAAC;IACX,SAAS,EAAE,CAAC;IACZ,SAAS,EAAE,CAAC;CACf,CAAC;AAEW,QAAA,QAAQ,GAAG,IAAI,GAAG,CAAC,MAAM,CAAC,IAAI,CAAC,yBAAiB,CAAC,CAAC,CAAC;AAChE,SAAgB,OAAO,CAAC,GAAW;IAC/B,IAAI,CAAC,gBAAQ,CAAC,GAAG,CAAC,GAAG,CAAC;QAAE,MAAM,IAAI,KAAK,CAAC,4BAAqB,GAAG,MAAG,CAAC,CAAC;IACrE,OAAO,GAAc,CAAC;AAC1B,CAAC;AAHD,0BAGC;AAQD,SAAgB,OAAO,CAAC,QAAsB,EAAE,YAAsB,EAAE,QAAkB;IACtF,IAAM,UAAU,GAAG,IAAI,GAAG,EAAsB,CAAC;IACjD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,EAAE,GAAG,YAAY,CAAC,MAAM,EAAE,CAAC,GAAG,EAAE,EAAE,EAAE,CAAC,EAAE;QACnD,UAAU,CAAC,GAAG,CAAC,YAAY,CAAC,CAAC,CAAC,EAAE,QAAQ,CAAC,CAAC,CAAC,CAAC,CAAC;KAChD;IACD,OAAO;QACH,QAAQ,UAAA;QACR,YAAY,cAAA;QACZ,UAAU,EAAE,UAAC,IAAY;YACrB,OAAO,UAAU,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC;QAChC,CAAC;KACJ,CAAC;AACN,CAAC;AAZD,0BAYC"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"result.js","sourceRoot":"","sources":["../../../../src/mol-io/reader/result.ts"],"names":[],"mappings":";AAAA;;;;;GAKG;;;AAIH,IAAU,YAAY,CA8BrB;AA9BD,WAAU,YAAY;IAClB,SAAgB,KAAK,CAAI,OAAe,EAAE,IAAS;QAAT,qBAAA,EAAA,QAAQ,CAAC;QAC/C,OAAO,IAAI,KAAK,CAAC,OAAO,EAAE,IAAI,CAAC,CAAC;IACpC,CAAC;IAFe,kBAAK,QAEpB,CAAA;IAED,SAAgB,OAAO,CAAI,MAAS,EAAE,QAAuB;QAAvB,yBAAA,EAAA,aAAuB;QACzD,OAAO,IAAI,OAAO,CAAI,MAAM,EAAE,QAAQ,CAAC,CAAC;IAC5C,CAAC;IAFe,oBAAO,UAEtB,CAAA;IAED;QAUI,eACW,OAAe,EACf,IAAY;YADZ,YAAO,GAAP,OAAO,CAAQ;YACf,SAAI,GAAJ,IAAI,CAAQ;YAXvB,YAAO,GAAS,IAAI,CAAC;QAYrB,CAAC;QAVD,wBAAQ,GAAR;YACI,IAAI,IAAI,CAAC,IAAI,IAAI,CAAC,EAAE;gBAChB,OAAO,
|
|
1
|
+
{"version":3,"file":"result.js","sourceRoot":"","sources":["../../../../src/mol-io/reader/result.ts"],"names":[],"mappings":";AAAA;;;;;GAKG;;;AAIH,IAAU,YAAY,CA8BrB;AA9BD,WAAU,YAAY;IAClB,SAAgB,KAAK,CAAI,OAAe,EAAE,IAAS;QAAT,qBAAA,EAAA,QAAQ,CAAC;QAC/C,OAAO,IAAI,KAAK,CAAC,OAAO,EAAE,IAAI,CAAC,CAAC;IACpC,CAAC;IAFe,kBAAK,QAEpB,CAAA;IAED,SAAgB,OAAO,CAAI,MAAS,EAAE,QAAuB;QAAvB,yBAAA,EAAA,aAAuB;QACzD,OAAO,IAAI,OAAO,CAAI,MAAM,EAAE,QAAQ,CAAC,CAAC;IAC5C,CAAC;IAFe,oBAAO,UAEtB,CAAA;IAED;QAUI,eACW,OAAe,EACf,IAAY;YADZ,YAAO,GAAP,OAAO,CAAQ;YACf,SAAI,GAAJ,IAAI,CAAQ;YAXvB,YAAO,GAAS,IAAI,CAAC;QAYrB,CAAC;QAVD,wBAAQ,GAAR;YACI,IAAI,IAAI,CAAC,IAAI,IAAI,CAAC,EAAE;gBAChB,OAAO,gBAAS,IAAI,CAAC,IAAI,eAAK,IAAI,CAAC,OAAO,CAAE,CAAC;aAChD;YACD,OAAO,IAAI,CAAC,OAAO,CAAC;QACxB,CAAC;QAML,YAAC;IAAD,CAAC,AAdD,IAcC;IAdY,kBAAK,QAcjB,CAAA;IAED;QAGI,iBAAmB,MAAS,EAAS,QAAkB;YAApC,WAAM,GAAN,MAAM,CAAG;YAAS,aAAQ,GAAR,QAAQ,CAAU;YAFvD,YAAO,GAAU,KAAK,CAAC;QAEoC,CAAC;QAChE,cAAC;IAAD,CAAC,AAJD,IAIC;IAJY,oBAAO,UAInB,CAAA;AACL,CAAC,EA9BS,YAAY,KAAZ,YAAY,QA8BrB;AAEQ,oCAAY"}
|
|
@@ -32,7 +32,7 @@ var TextEncoder = /** @class */ (function () {
|
|
|
32
32
|
};
|
|
33
33
|
TextEncoder.prototype.startDataBlock = function (header) {
|
|
34
34
|
this.dataBlockCreated = true;
|
|
35
|
-
string_builder_1.StringBuilder.write(this.builder, "data_"
|
|
35
|
+
string_builder_1.StringBuilder.write(this.builder, "data_".concat((header || '').replace(/[ \n\t]/g, '').toUpperCase(), "\n#\n"));
|
|
36
36
|
};
|
|
37
37
|
TextEncoder.prototype.writeCategory = function (category, context, options) {
|
|
38
38
|
if (this.encoded) {
|
|
@@ -129,7 +129,7 @@ function writeCifSingleRecord(category, instance, source, builder, filter, forma
|
|
|
129
129
|
var f = fields[_f];
|
|
130
130
|
if (!filter.includeField(category.name, f.name))
|
|
131
131
|
continue;
|
|
132
|
-
string_builder_1.StringBuilder.writePadRight(builder, "_"
|
|
132
|
+
string_builder_1.StringBuilder.writePadRight(builder, "_".concat(category.name, ".").concat(f.name), width);
|
|
133
133
|
var multiline = writeValue(builder, data, key, f, precisions[_f], 0);
|
|
134
134
|
if (!multiline)
|
|
135
135
|
string_builder_1.StringBuilder.newline(builder);
|
|
@@ -145,7 +145,7 @@ function writeCifLoop(category, instance, source, builder, filter, formatter) {
|
|
|
145
145
|
var precisions = getFloatPrecisions(category.name, fields, formatter);
|
|
146
146
|
writeLine(builder, 'loop_');
|
|
147
147
|
for (var i = 0; i < fieldCount; i++) {
|
|
148
|
-
writeLine(builder, "_"
|
|
148
|
+
writeLine(builder, "_".concat(category.name, ".").concat(fields[i].name));
|
|
149
149
|
}
|
|
150
150
|
var index = 0;
|
|
151
151
|
for (var _c = 0; _c < source.length; _c++) {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"text.js","sourceRoot":"","sources":["../../../../../../src/mol-io/writer/cif/encoder/text.ts"],"names":[],"mappings":";AAAA;;;;;;GAMG;;;AAGH,sEAAoE;AACpE,sCAAsD;AAEtD,+BAA8G;AAE9G;IAAA;QACY,YAAO,GAAG,8BAAa,CAAC,MAAM,EAAE,CAAC;QACjC,YAAO,GAAG,KAAK,CAAC;QAChB,qBAAgB,GAAG,KAAK,CAAC;QACzB,WAAM,GAAoB,kBAAQ,CAAC,aAAa,CAAC;QACjD,cAAS,GAAuB,kBAAQ,CAAC,gBAAgB,CAAC;QAEzD,aAAQ,GAAG,KAAK,CAAC;QAE1B,2BAAsB,GAAG,KAAK,CAAC,CAAC;IAyDpC,CAAC;IAvDG,+BAAS,GAAT,UAAU,MAAwB;QAC9B,IAAI,CAAC,MAAM,GAAG,MAAM,IAAI,kBAAQ,CAAC,aAAa,CAAC;IACnD,CAAC;IAED,wCAAkB,GAAlB,UAAmB,IAAY;QAC3B,OAAO,IAAI,CAAC,MAAM,CAAC,eAAe,CAAC,IAAI,CAAC,CAAC;IAC7C,CAAC;IAED,kCAAY,GAAZ,UAAa,SAA8B;QACvC,IAAI,CAAC,SAAS,GAAG,SAAS,IAAI,kBAAQ,CAAC,gBAAgB,CAAC;IAC5D,CAAC;IAED,oCAAc,GAAd,UAAe,MAAc;QACzB,IAAI,CAAC,gBAAgB,GAAG,IAAI,CAAC;QAC7B,8BAAa,CAAC,KAAK,CAAC,IAAI,CAAC,OAAO,EAAE,
|
|
1
|
+
{"version":3,"file":"text.js","sourceRoot":"","sources":["../../../../../../src/mol-io/writer/cif/encoder/text.ts"],"names":[],"mappings":";AAAA;;;;;;GAMG;;;AAGH,sEAAoE;AACpE,sCAAsD;AAEtD,+BAA8G;AAE9G;IAAA;QACY,YAAO,GAAG,8BAAa,CAAC,MAAM,EAAE,CAAC;QACjC,YAAO,GAAG,KAAK,CAAC;QAChB,qBAAgB,GAAG,KAAK,CAAC;QACzB,WAAM,GAAoB,kBAAQ,CAAC,aAAa,CAAC;QACjD,cAAS,GAAuB,kBAAQ,CAAC,gBAAgB,CAAC;QAEzD,aAAQ,GAAG,KAAK,CAAC;QAE1B,2BAAsB,GAAG,KAAK,CAAC,CAAC;IAyDpC,CAAC;IAvDG,+BAAS,GAAT,UAAU,MAAwB;QAC9B,IAAI,CAAC,MAAM,GAAG,MAAM,IAAI,kBAAQ,CAAC,aAAa,CAAC;IACnD,CAAC;IAED,wCAAkB,GAAlB,UAAmB,IAAY;QAC3B,OAAO,IAAI,CAAC,MAAM,CAAC,eAAe,CAAC,IAAI,CAAC,CAAC;IAC7C,CAAC;IAED,kCAAY,GAAZ,UAAa,SAA8B;QACvC,IAAI,CAAC,SAAS,GAAG,SAAS,IAAI,kBAAQ,CAAC,gBAAgB,CAAC;IAC5D,CAAC;IAED,oCAAc,GAAd,UAAe,MAAc;QACzB,IAAI,CAAC,gBAAgB,GAAG,IAAI,CAAC;QAC7B,8BAAa,CAAC,KAAK,CAAC,IAAI,CAAC,OAAO,EAAE,eAAQ,CAAC,MAAM,IAAI,EAAE,CAAC,CAAC,OAAO,CAAC,UAAU,EAAE,EAAE,CAAC,CAAC,WAAW,EAAE,UAAO,CAAC,CAAC;IAC3G,CAAC;IAED,mCAAa,GAAb,UAAmB,QAAuB,EAAE,OAAa,EAAE,OAAsC;QAC7F,IAAI,IAAI,CAAC,OAAO,EAAE;YACd,MAAM,IAAI,KAAK,CAAC,iEAAiE,CAAC,CAAC;SACtF;QAED,IAAI,CAAC,IAAI,CAAC,gBAAgB,EAAE;YACxB,MAAM,IAAI,KAAK,CAAC,wBAAwB,CAAC,CAAC;SAC7C;QAED,IAAI,CAAC,CAAA,OAAO,aAAP,OAAO,uBAAP,OAAO,CAAE,YAAY,CAAA,IAAI,CAAC,IAAI,CAAC,MAAM,CAAC,eAAe,CAAC,QAAQ,CAAC,IAAI,CAAC;YAAE,OAAO;QAC5E,IAAA,KAAiC,IAAA,8BAAuB,EAAC,QAAQ,EAAE,OAAO,CAAC,EAAzE,QAAQ,cAAA,EAAE,QAAQ,cAAA,EAAE,MAAM,YAA+C,CAAC;QAClF,IAAI,CAAC,QAAQ;YAAE,OAAO;QAEtB,IAAI,QAAQ,KAAK,CAAC,EAAE;YAChB,oBAAoB,CAAC,QAAQ,EAAE,QAAQ,EAAE,MAAM,EAAE,IAAI,CAAC,OAAO,EAAE,IAAI,CAAC,MAAM,EAAE,IAAI,CAAC,SAAS,CAAC,CAAC;SAC/F;aAAM;YACH,YAAY,CAAC,QAAQ,EAAE,QAAQ,EAAE,MAAM,EAAE,IAAI,CAAC,OAAO,EAAE,IAAI,CAAC,MAAM,EAAE,IAAI,CAAC,SAAS,CAAC,CAAC;SACvF;IACL,CAAC;IAED,4BAAM,GAAN;QACI,IAAI,CAAC,OAAO,GAAG,IAAI,CAAC;IACxB,CAAC;IAED,6BAAO,GAAP,UAAQ,MAAc;QAClB,IAAM,MAAM,GAAG,8BAAa,CAAC,SAAS,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;QACrD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,EAAE,GAAG,MAAM,CAAC,MAAM,EAAE,CAAC,GAAG,EAAE,EAAE,CAAC,EAAE,EAAE;YAC7C,MAAM,CAAC,WAAW,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,CAAC;SACjC;IACL,CAAC;IAED,6BAAO,GAAP;QACI,OAAO,8BAAa,CAAC,OAAO,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;IAC/C,CAAC;IAED,6BAAO,GAAP;QACI,OAAO,8BAAa,CAAC,SAAS,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;IACjD,CAAC;IACL,kBAAC;AAAD,CAAC,AAlED,IAkEC;AAlEY,kCAAW;AAoExB,SAAS,UAAU,CAAC,OAAsB,EAAE,IAAS,EAAE,GAAQ,EAAE,CAAkB,EAAE,cAAsB,EAAE,KAAa;IACtH,IAAM,IAAI,GAAG,CAAC,CAAC,SAAS,CAAC;IACzB,IAAM,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,IAAI,CAAC,GAAG,EAAE,IAAI,CAAC,CAAC,CAAC,gBAAyB,CAAC;IAC5D,IAAI,CAAC,oBAA6B,EAAE;QAChC,IAAI,CAAC,uBAAgC;YAAE,eAAe,CAAC,OAAO,CAAC,CAAC;;YAC3D,YAAY,CAAC,OAAO,CAAC,CAAC;KAC9B;SAAM;QACH,IAAM,GAAG,GAAG,CAAC,CAAC,KAAK,CAAC,GAAG,EAAE,IAAI,EAAE,KAAK,CAAC,CAAC;QACtC,IAAM,CAAC,GAAG,CAAC,CAAC,IAAI,CAAC;QACjB,IAAI,CAAC,gBAAmB,EAAE;YACtB,IAAI,WAAW,CAAC,GAAa,CAAC,EAAE;gBAC5B,cAAc,CAAC,OAAO,EAAE,GAAa,CAAC,CAAC;gBACvC,OAAO,IAAI,CAAC;aACf;iBAAM;gBACH,OAAO,YAAY,CAAC,OAAO,EAAE,GAAa,CAAC,CAAC;aAC/C;SACJ;aAAM,IAAI,CAAC,gBAAmB,EAAE;YAC7B,YAAY,CAAC,OAAO,EAAE,GAAa,CAAC,CAAC;SACxC;aAAM;YACH,UAAU,CAAC,OAAO,EAAE,GAAa,EAAE,cAAc,CAAC,CAAC;SACtD;KACJ;IACD,OAAO,KAAK,CAAC;AACjB,CAAC;AAED,SAAS,kBAAkB,CAAC,YAAoB,EAAE,MAAe,EAAE,SAA6B;IAC5F,IAAM,GAAG,GAAa,EAAE,CAAC;IACzB,KAAgB,UAAM,EAAN,iBAAM,EAAN,oBAAM,EAAN,IAAM,EAAE;QAAnB,IAAM,CAAC,eAAA;QACR,IAAM,MAAM,GAAG,SAAS,CAAC,SAAS,CAAC,YAAY,EAAE,CAAC,CAAC,IAAI,CAAC,CAAC;QACzD,IAAI,MAAM,IAAI,OAAO,MAAM,CAAC,UAAU,KAAK,WAAW;YAAE,GAAG,CAAC,GAAG,CAAC,MAAM,CAAC,GAAG,CAAC,CAAC,IAAI,kBAAqB,CAAC,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,EAAE,IAAI,CAAC,GAAG,CAAC,CAAC,EAAE,IAAI,CAAC,GAAG,CAAC,MAAM,CAAC,UAAU,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;;YAClK,GAAG,CAAC,GAAG,CAAC,MAAM,CAAC,GAAG,CAAC,CAAC,IAAI,kBAAqB,CAAC,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,EAAE,IAAA,yBAAkB,EAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;KAChG;IACD,OAAO,GAAG,CAAC;AACf,CAAC;AAED,SAAS,oBAAoB,CAAC,QAAkB,EAAE,QAA2B,EAAE,MAAsC,EAAE,OAAsB,EAAE,MAAuB,EAAE,SAA6B;IACjM,IAAM,MAAM,GAAG,IAAA,wBAAiB,EAAC,QAAQ,CAAC,CAAC;IAC3C,IAAM,GAAG,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;IACtB,IAAM,IAAI,GAAG,GAAG,CAAC,IAAI,CAAC;IACtB,IAAI,KAAK,GAAG,MAAM,CAAC,MAAM,CAAC,UAAC,CAAC,EAAE,CAAC,IAAK,OAAA,MAAM,CAAC,YAAY,CAAC,QAAQ,CAAC,IAAI,EAAE,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,CAAC,EAA3E,CAA2E,EAAE,CAAC,CAAC,CAAC;IAEpH,sDAAsD;IACtD,IAAI,KAAK,KAAK,CAAC;QAAE,OAAO;IACxB,KAAK,IAAI,QAAQ,CAAC,IAAI,CAAC,MAAM,GAAG,CAAC,CAAC;IAElC,IAAM,EAAE,GAAG,GAAG,CAAC,IAAI,EAAE,CAAC;IACtB,IAAM,GAAG,GAAG,EAAE,CAAC,IAAI,EAAE,CAAC;IACtB,IAAM,UAAU,GAAG,kBAAkB,CAAC,QAAQ,CAAC,IAAI,EAAE,QAAQ,CAAC,MAAM,EAAE,SAAS,CAAC,CAAC;IAEjF,KAAK,IAAI,EAAE,GAAG,CAAC,EAAE,EAAE,GAAG,MAAM,CAAC,MAAM,EAAE,EAAE,EAAE,EAAE;QACvC,IAAM,CAAC,GAAG,MAAM,CAAC,EAAE,CAAC,CAAC;QACrB,IAAI,CAAC,MAAM,CAAC,YAAY,CAAC,QAAQ,CAAC,IAAI,EAAE,CAAC,CAAC,IAAI,CAAC;YAAE,SAAS;QAE1D,8BAAa,CAAC,aAAa,CAAC,OAAO,EAAE,WAAI,QAAQ,CAAC,IAAI,cAAI,CAAC,CAAC,IAAI,CAAE,EAAE,KAAK,CAAC,CAAC;QAC3E,IAAM,SAAS,GAAG,UAAU,CAAC,OAAO,EAAE,IAAI,EAAE,GAAG,EAAE,CAAC,EAAE,UAAU,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;QACvE,IAAI,CAAC,SAAS;YAA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var name_2 = field
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var name_2 = "".concat(field, "[").concat(i + 1, "]");
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var name_3 = field
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var name_3 = "".concat(field, "[").concat(i + 1, "][").concat(j + 1, "]");
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var name_4 = field
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var name_4 = "".concat(field, "[").concat(i + 1, "][").concat(j + 1, "][").concat(k + 1, "]");
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throw new Error("Unknown valueType ".concat(t.valueType));
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+
{"version":3,"file":"encoder.js","sourceRoot":"","sources":["../../../../../src/mol-io/writer/cif/encoder.ts"],"names":[],"mappings":";AAAA;;;;;GAKG;;;;AAEH,uDAAsD;AAItD,sDAAsE;AAmBtE,IAAiB,KAAK,CA2FrB;AA3FD,WAAiB,KAAK;IAelB,SAAgB,GAAG,CAAa,IAAY,EAAE,KAA4C,EAAE,MAAyB;QACjH,OAAO,EAAE,IAAI,MAAA,EAAE,IAAI,aAAU,EAAE,KAAK,OAAA,EAAE,SAAS,EAAE,MAAM,IAAI,MAAM,CAAC,SAAS,EAAE,aAAa,EAAE,MAAM,IAAI,MAAM,CAAC,OAAO,CAAC,CAAC,CAAC,EAAE,OAAO,EAAE,MAAM,CAAC,OAAO,EAAE,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE,aAAa,EAAE,MAAM,IAAI,MAAM,CAAC,aAAa,EAAE,CAAC;IACjN,CAAC;IAFe,SAAG,MAElB,CAAA;IAED,SAAgB,GAAG,CAAa,IAAY,EAAE,KAA4C,EAAE,MAAyE;QACjK,OAAO;YACH,IAAI,MAAA;YACJ,IAAI,aAAU;YACd,KAAK,OAAA;YACL,SAAS,EAAE,MAAM,IAAI,MAAM,CAAC,SAAS;YACrC,aAAa,EAAE,MAAM,CAAC,CAAC,CAAC,EAAE,OAAO,EAAE,MAAM,CAAC,OAAO,EAAE,UAAU,EAAE,MAAM,CAAC,UAAU,EAAE,CAAC,CAAC,CAAC,KAAK,CAAC;YAC3F,aAAa,EAAE,MAAM,IAAI,MAAM,CAAC,aAAa;SAChD,CAAC;IACN,CAAC;IATe,SAAG,MASlB,CAAA;IAED,SAAgB,KAAK,CAAa,IAAY,EAAE,KAA4C,EAAE,MAA8F;QACxL,OAAO;YACH,IAAI,MAAA;YACJ,IAAI,eAAY;YAChB,KAAK,OAAA;YACL,SAAS,EAAE,MAAM,IAAI,MAAM,CAAC,SAAS;YACrC,aAAa,EAAE,MAAM,CAAC,CAAC,CAAC,EAAE,OAAO,EAAE,MAAM,CAAC,OAAO,EAAE,UAAU,EAAE,MAAM,CAAC,UAAU,EAAE,UAAU,EAAE,OAAO,MAAM,CAAC,UAAU,KAAK,WAAW,CAAC,CAAC,CAAC,MAAM,CAAC,UAAU,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE,CAAC,CAAC,CAAC,KAAK,CAAC;YAC9K,aAAa,EAAE,MAAM,IAAI,MAAM,CAAC,aAAa;SAChD,CAAC;IACN,CAAC;IATe,WAAK,QASpB,CAAA;IAED,SAAgB,KAAK,CAAC,IAAY;QAC9B,OAAO,GAAG,CAAC,IAAI,EAAE,UAAC,CAAC,EAAE,CAAC,EAAE,CAAC,IAAK,OAAA,CAAC,GAAG,CAAC,EAAL,CAAK,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE,OAAO,EAAE,0BAAa,CAAC,EAAE,CAAC,0BAAa,CAAC,KAAK,CAAC,CAAC,GAAG,CAAC,0BAAa,CAAC,SAAS,CAAC,CAAC,GAAG,CAAC,0BAAa,CAAC,cAAc,CAAC,EAAE,CAAC,CAAC;IACpL,CAAC;IAFe,WAAK,QAEpB,CAAA;IAED;QAAA;YACY,WAAM,GAAkB,EAAE,CAAC;QAwCvC,CAAC;QAtCG,uBAAK,GAAL,UAAM,IAAO;YACT,IAAI,CAAC,MAAM,CAAC,IAAI,CAAC,KAAK,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC,CAAC;YACpC,OAAO,IAAI,CAAC;QAChB,CAAC;QAED,qBAAG,GAAH,UAAI,IAAO,EAAE,KAA4C,EAAE,MAAyB;YAChF,IAAI,CAAC,MAAM,CAAC,IAAI,CAAC,KAAK,CAAC,GAAG,CAAC,IAAI,EAAE,KAAK,EAAE,MAAM,CAAC,CAAC,CAAC;YACjD,OAAO,IAAI,CAAC;QAChB,CAAC;QAED,qBAAG,GAAH,UAAI,IAAO,EAAE,KAA4C,EAAE,MAAyE;YAChI,IAAI,CAAC,MAAM,CAAC,IAAI,CAAC,KAAK,CAAC,GAAG,CAAC,IAAI,EAAE,KAAK,EAAE,MAAM,CAAC,CAAC,CAAC;YACjD,OAAO,IAAI,CAAC;QAChB,CAAC;QAED,qBAAG,GAAH,UAAI,IAAO,EAAE,MAAiD,EAAE,MAAyE;YACrI,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;gBACpC,IAAI,CAAC,MAAM,CAAC,IAAI,CAAC,KAAK,CAAC,GAAG,CAAC,UAAG,IAAI,cAAI,CAAC,GAAG,CAAC,MAAG,EAAE,MAAM,CAAC,CAAC,CAAC,EAAE,MAAM,CAAC,CAAC,CAAC;aACvE;YACD,OAAO,IAAI,CAAC;QAChB,CAAC;QAED,uBAAK,GAAL,UAAM,IAAO,EAAE,KAA4C,EAAE,MAA8F;YACvJ,IAAI,CAAC,MAAM,CAAC,IAAI,CAAC,KAAK,CAAC,KAAK,CAAC,IAAI,EAAE,KAAK,EAAE,MAAM,CAAC,CAAC,CAAC;YACnD,OAAO,IAAI,CAAC;QAChB,CAAC;QAED,sBAAI,GAAJ,UAAK,MAA8B;YAC/B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,CAAC,MAAM,EAAE,CAAC,EAAE;gBAAE,IAAI,CAAC,MAAM,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,CAAC;YACpE,OAAO,IAAI,CAAC;QAChB,CAAC;QAED,qBAAG,GAAH,UAAI,KAAkB;YAClB,IAAI,CAAC,MAAM,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;YACxB,OAAO,IAAI,CAAC;QAChB,CAAC;QAED,2BAAS,GAAT,cAAc,OAAO,IAAI,CAAC,MAAM,CAAC,CAAC,CAAC;QACvC,cAAC;IAAD,CAAC,AAzCD,IAyCC;IAzCY,aAAO,UAyCnB,CAAA;IAED,SAAgB,KAAK;QACjB,OAAO,IAAI,OAAO,EAAW,CAAC;IAClC,CAAC;IAFe,WAAK,QAEpB,CAAA;AACL,CAAC,EA3FgB,KAAK,GAAL,aAAK,KAAL,aAAK,QA2FrB;AAOD,IAAiB,QAAQ,CAkGxB;AAlGD,WAAiB,QAAQ;IACR,cAAK,GAAa,EAAE,MAAM,EAAE,EAAE,EAAE,MAAM,EAAE,EAAE,EAAE,CAAC;IAkB1D,SAAgB,QAAQ,CAAC,UAAkB;QACvC,IAAM,aAAa,GAAa,EAAE,CAAC;QACnC,IAAM,aAAa,GAAa,EAAE,CAAC;QACnC,IAAM,eAAe,GAAa,EAAE,CAAC;QACrC,IAAM,eAAe,GAAa,EAAE,CAAC;QAErC,KAAc,UAA2B,EAA3B,KAAA,UAAU,CAAC,KAAK,CAAC,SAAS,CAAC,EAA3B,cAA2B,EAA3B,IAA2B,EAAE;YAAtC,IAAI,CAAC,SAAA;YACN,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,CAAC;YACb,kCAAkC;YAClC,IAAI,CAAC,CAAC,MAAM,KAAK,CAAC;gBAAE,SAAS;YAC7B,mCAAmC;YACnC,IAAM,SAAS,GAAG,IAAI,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;YAC/B,IAAI,SAAS;gBAAE,CAAC,GAAG,CAAC,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;YAC/B,IAAM,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC;YAC5B,IAAM,KAAK,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC;YACvB,IAAM,IAAI,GAAG,SAAS,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,CAAC,eAAe,CAAC,CAAC,CAAC,aAAa,CAAC,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,CAAC,eAAe,CAAC,CAAC,CAAC,aAAa,CAAC,CAAC;YAE/G,IAAI,CAAC,IAAI,CAAC,MAAM,CAAC,GAAG,CAAC,CAAC;YAEtB,wDAAwD;YACxD,IAAI,KAAK,IAAI,CAAC,aAAa,CAAC,QAAQ,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,EAAE;gBAC5C,aAAa,CAAC,aAAa,CAAC,MAAM,CAAC,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC;aAClD;SACJ;QAED,IAAM,QAAQ,GAAG,eAAe,CAAC,GAAG,CAAC,UAAA,EAAE,IAAI,OAAA,EAAE,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,EAAhB,CAAgB,CAAC,CAAC;QAC7D,gCAAgC;QAChC,OAAO;YACH,eAAe,YAAC,GAAG;gBACf,6BAA6B;gBAC7B,IAAI,aAAa,CAAC,QAAQ,CAAC,GAAG,CAAC,EAAE;oBAC7B,OAAO,KAAK,CAAC;iBAChB;qBAAM;oBACH,qEAAqE;oBACrE,OAAO,aAAa,CAAC,MAAM,IAAI,CAAC;wBACxB,mDAAmD;wBACnD,aAAa,CAAC,OAAO,CAAC,GAAG,CAAC,KAAK,CAAC,CAAC,CAAC;iBAC7C;YACL,CAAC;YACD,YAAY,YAAC,GAAG,EAAE,KAAK;gBACnB,6EAA6E;gBAC7E,IAAM,IAAI,GAAG,GAAG,GAAG,GAAG,GAAG,KAAK,CAAC;gBAC/B,IAAI,eAAe,CAAC,QAAQ,CAAC,IAAI,CAAC,EAAE;oBAChC,OAAO,KAAK,CAAC;iBAChB;qBAAM;oBACH,kDAAkD;oBAClD,OAAO,CAAC,QAAQ,CAAC,QAAQ,CAAC,GAAG,CAAC;wBACtB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AM,CAAC,IAAI,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,IAAI,aAAgB,EAAE,KAAK,EAAE,eAAe,CAAC,CAAC,CAAC,EAAE,SAAS,EAAE,eAAe,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC;SAC5G;aAAM,IAAI,CAAC,CAAC,SAAS,KAAK,QAAQ,EAAE;YACjC,MAAM,CAAC,IAAI,OAAX,MAAM,EAAS,oBAAoB,CAAC,CAAC,EAAE,CAAC,CAAC,KAAK,CAAC,EAAE;SACpD;aAAM;YACH,MAAM,IAAI,KAAK,CAAC,4BAAqB,CAAC,CAAC,SAAS,CAAE,CAAC,CAAC;SACvD;KACJ;IACD,OAAO,MAAM,CAAC;AAClB,CAAC"}
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@@ -33,7 +33,7 @@ var MolEncoder = /** @class */ (function (_super) {
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33
33
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// write header
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34
34
|
var name = this.getName(instance, source);
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|
35
35
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// 3rd lines must be present and can contain comments
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36
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-
mol_util_1.StringBuilder.writeSafe(this.builder, name
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36
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+
mol_util_1.StringBuilder.writeSafe(this.builder, "".concat(name, "\n ").concat(this.encoder, "\n\n"));
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37
37
|
var atomMap = this.componentAtomData.entries.get(name);
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38
38
|
var bondMap = this.componentBondData.entries.get(name);
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39
39
|
var bondCount = 0;
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@@ -74,7 +74,7 @@ var MolEncoder = /** @class */ (function (_super) {
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|
74
74
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// write counts line
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75
75
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mol_util_1.StringBuilder.writeIntegerPadLeft(this.builder, atoms.size, 3);
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76
76
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mol_util_1.StringBuilder.writeIntegerPadLeft(this.builder, bondCount, 3);
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77
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-
mol_util_1.StringBuilder.writeSafe(this.builder, " 0 0 "
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77
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+
mol_util_1.StringBuilder.writeSafe(this.builder, " 0 0 ".concat(chiral ? 1 : 0, " 0 0 0 0 0 0\n"));
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78
78
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mol_util_1.StringBuilder.writeSafe(this.builder, mol_util_1.StringBuilder.getString(ctab));
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79
79
|
mol_util_1.StringBuilder.writeSafe(this.builder, mol_util_1.StringBuilder.getString(bonds));
|
|
80
80
|
mol_util_1.StringBuilder.writeSafe(this.builder, 'M END\n');
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@@ -102,7 +102,7 @@ var MolEncoder = /** @class */ (function (_super) {
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|
102
102
|
var key = it.move();
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|
103
103
|
for (var _f = 0; _f < fields.length; _f++) {
|
|
104
104
|
var f = fields[_f];
|
|
105
|
-
mol_util_1.StringBuilder.writeSafe(sb, "> <"
|
|
105
|
+
mol_util_1.StringBuilder.writeSafe(sb, "> <".concat(category.name, ".").concat(f.name, ">\n"));
|
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|
var val = f.value(key, data, 0);
|
|
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|
mol_util_1.StringBuilder.writeSafe(sb, val);
|
|
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|
mol_util_1.StringBuilder.writeSafe(sb, '\n\n');
|
|
@@ -115,7 +115,7 @@ var MolEncoder = /** @class */ (function (_super) {
|
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|
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|
}
|
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|
// terminate file (needed for SDF only)
|
|
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|
if (!!this.terminator) {
|
|
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-
mol_util_1.StringBuilder.writeSafe(this.builder, this.terminator
|
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+
mol_util_1.StringBuilder.writeSafe(this.builder, "".concat(this.terminator, "\n"));
|
|
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|
}
|
|
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|
this.encoded = true;
|
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|
};
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"encoder.js","sourceRoot":"","sources":["../../../../../src/mol-io/writer/mol/encoder.ts"],"names":[],"mappings":";AAAA;;;;GAIG;;;;AAEH,8CAAkD;AAElD,4CAA8D;AAC9D,oDAAkD;AAElD,uDAAuD;AACvD,4FAA4F;AAC5F;IAAgC,2CAAa;IA4GzC,oBAAY,OAAe,EAAE,eAAwB,EAAE,SAAkB,EAAW,UAAuB;QAAvB,2BAAA,EAAA,eAAuB;QAA3G,YACI,kBAAM,OAAO,EAAE,eAAe,EAAE,SAAS,CAAC,SAK7C;QANmF,gBAAU,GAAV,UAAU,CAAa;QAGvG,IAAI,eAAe,IAAI,CAAC,UAAU,EAAE;YAChC,MAAM,IAAI,KAAK,CAAC,kDAAkD,CAAC,CAAC;SACvE;;IACL,CAAC;IAjHD,mCAAc,GAAd,UAAoB,QAAuB,EAAE,OAAa;QAA1D,iBA2DC;QA1DG,4EAA4E;QAC5E,IAAM,IAAI,GAAG,wBAAa,CAAC,MAAM,EAAE,CAAC;QACpC,IAAM,KAAK,GAAG,wBAAa,CAAC,MAAM,EAAE,CAAC;QACrC,yDAAyD;QACnD,IAAA,KAAuB,IAAA,8BAAuB,EAAC,QAAQ,EAAE,OAAO,CAAC,EAA/D,QAAQ,cAAA,EAAE,MAAM,YAA+C,CAAC;QAExE,eAAe;QACf,IAAM,IAAI,GAAG,IAAI,CAAC,OAAO,CAAC,QAAQ,EAAE,MAAM,CAAC,CAAC;QAC5C,qDAAqD;QACrD,wBAAa,CAAC,SAAS,CAAC,IAAI,CAAC,OAAO,
|
|
1
|
+
{"version":3,"file":"encoder.js","sourceRoot":"","sources":["../../../../../src/mol-io/writer/mol/encoder.ts"],"names":[],"mappings":";AAAA;;;;GAIG;;;;AAEH,8CAAkD;AAElD,4CAA8D;AAC9D,oDAAkD;AAElD,uDAAuD;AACvD,4FAA4F;AAC5F;IAAgC,2CAAa;IA4GzC,oBAAY,OAAe,EAAE,eAAwB,EAAE,SAAkB,EAAW,UAAuB;QAAvB,2BAAA,EAAA,eAAuB;QAA3G,YACI,kBAAM,OAAO,EAAE,eAAe,EAAE,SAAS,CAAC,SAK7C;QANmF,gBAAU,GAAV,UAAU,CAAa;QAGvG,IAAI,eAAe,IAAI,CAAC,UAAU,EAAE;YAChC,MAAM,IAAI,KAAK,CAAC,kDAAkD,CAAC,CAAC;SACvE;;IACL,CAAC;IAjHD,mCAAc,GAAd,UAAoB,QAAuB,EAAE,OAAa;QAA1D,iBA2DC;QA1DG,4EAA4E;QAC5E,IAAM,IAAI,GAAG,wBAAa,CAAC,MAAM,EAAE,CAAC;QACpC,IAAM,KAAK,GAAG,wBAAa,CAAC,MAAM,EAAE,CAAC;QACrC,yDAAyD;QACnD,IAAA,KAAuB,IAAA,8BAAuB,EAAC,QAAQ,EAAE,OAAO,CAAC,EAA/D,QAAQ,cAAA,EAAE,MAAM,YAA+C,CAAC;QAExE,eAAe;QACf,IAAM,IAAI,GAAG,IAAI,CAAC,OAAO,CAAC,QAAQ,EAAE,MAAM,CAAC,CAAC;QAC5C,qDAAqD;QACrD,wBAAa,CAAC,SAAS,CAAC,IAAI,CAAC,OAAO,EAAE,UAAG,IAAI,iBAAO,IAAI,CAAC,OAAO,SAAM,CAAC,CAAC;QAExE,IAAM,OAAO,GAAG,IAAI,CAAC,iBAAiB,CAAC,OAAO,CAAC,GAAG,CAAC,IAAI,CAAE,CAAC;QAC1D,IAAM,OAAO,GAAG,IAAI,CAAC,iBAAiB,CAAC,OAAO,CAAC,GAAG,CAAC,IAAI,CAAE,CAAC;QAC1D,IAAI,SAAS,GAAG,CAAC,CAAC;QAClB,IAAI,MAAM,GAAG,KAAK,CAAC;QAEnB,wDAAwD;QACxD,IAAM,KAAK,GAAG,IAAI,CAAC,QAAQ,CAAC,QAAQ,EAAE,MAAM,CAAC,CAAC;QAC9C,KAAK,CAAC,OAAO,CAAC,UAAC,KAAK,EAAE,cAAc;YACxB,IAAO,EAAE,GAAK,KAAK,MAAV,CAAW;YACtB,IAAA,KAA4B,OAAO,CAAC,GAAG,CAAC,GAAG,CAAC,cAAc,CAAE,EAA1D,MAAM,YAAA,EAAE,aAAa,mBAAqC,CAAC;YACnE,wBAAa,CAAC,YAAY,CAAC,IAAI,EAAE,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC;YAC/D,wBAAa,CAAC,YAAY,CAAC,IAAI,EAAE,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC;YAC/D,wBAAa,CAAC,YAAY,CAAC,IAAI,EAAE,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC;YAC/D,wBAAa,CAAC,WAAW,CAAC,IAAI,CAAC,CAAC;YAChC,wBAAa,CAAC,aAAa,CAAC,IAAI,EAAE,KAAK,CAAC,WAAW,EAAE,CAAC,CAAC,CAAC;YACxD,wBAAa,CAAC,SAAS,CAAC,IAAI,EAAE,KAAK,CAAC,CAAC;YACrC,wBAAa,CAAC,mBAAmB,CAAC,IAAI,EAAE,KAAI,CAAC,SAAS,CAAC,MAAM,CAAC,EAAE,CAAC,CAAC,CAAC;YACnE,wBAAa,CAAC,SAAS,CAAC,IAAI,EAAE,kCAAkC,CAAC,CAAC;YAClE,IAAI,aAAa,KAAK,GAAG;gBAAE,MAAM,GAAG,IAAI,CAAC;YAEzC,yBAAyB;YACzB,IAAI,CAAC,CAAA,OAAO,aAAP,OAAO,uBAAP,OAAO,CAAE,GAAG,CAAA;gBAAE,OAAO;YAC1B,OAAO,CAAC,GAAG,CAAC,GAAG,CAAC,cAAc,CAAE,CAAC,OAAO,CAAC,UAAC,IAAI,EAAE,cAAc;gBAC1D,IAAM,KAAK,GAAG,KAAK,CAAC,GAAG,CAAC,cAAc,CAAC,CAAC;gBACxC,IAAI,CAAC,KAAK;oBAAE,OAAO;gBAEX,IAAO,EAAE,GAAgC,KAAK,MAArC,EAAe,YAAY,GAAK,KAAK,YAAV,CAAW;gBACvD,IAAI,EAAE,GAAG,EAAE,IAAI,CAAC,KAAI,CAAC,YAAY,CAAC,YAAY,CAAC,EAAE;oBACrC,IAAA,KAAK,GAAK,IAAI,MAAT,CAAU;oBACvB,wBAAa,CAAC,mBAAmB,CAAC,KAAK,EAAE,EAAE,GAAG,CAAC,EAAE,CAAC,CAAC,CAAC;oBACpD,wBAAa,CAAC,mBAAmB,CAAC,KAAK,EAAE,EAAE,GAAG,CAAC,EAAE,CAAC,CAAC,CAAC;oBACpD,wBAAa,CAAC,mBAAmB,CAAC,KAAK,EAAE,KAAK,EAAE,CAAC,CAAC,CAAC;oBACnD,wBAAa,CAAC,SAAS,CAAC,KAAK,EAAE,gBAAgB,CAAC,CAAC;oBACjD,SAAS,EAAE,CAAC;iBACf;YACL,CAAC,CAAC,CAAC;QACP,CAAC,CAAC,CAAC;QAEH,oBAAoB;QACpB,wBAAa,CAAC,mBAAmB,CAAC,IAAI,CAAC,OAAO,EAAE,KAAK,CAAC,IAAI,EAAE,CAAC,CAAC,CAAC;QAC/D,wBAAa,CAAC,mBAAmB,CAAC,IAAI,CAAC,OAAO,EAAE,SAAS,EAAE,CAAC,CAAC,CAAC;QAC9D,wBAAa,CAAC,SAAS,CAAC,IAAI,CAAC,OAAO,EAAE,kBAAW,MAAM,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,yBAAsB,CAAC,CAAC;QAEvF,wBAAa,CAAC,SAAS,CAAC,IAAI,CAAC,OAAO,EAAE,wBAAa,CAAC,SAAS,CAAC,IAAI,CAAC,CAAC,CAAC;QACrE,wBAAa,CAAC,SAAS,CAAC,IAAI,CAAC,OAAO,EAAE,wBAAa,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC,CAAC;QAEtE,wBAAa,CAAC,SAAS,CAAC,IAAI,CAAC,OAAO,EAAE,UAAU,CAAC,CAAC;IACtD,CAAC;IAEO,8BAAS,GAAjB,UAAkB,GAAW;QACzB,+GAA+G;QAC/G,QAAQ,GAAG,EAAE;YACT,KAAK,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC;YACjB,KAAK,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC;YACjB,KAAK,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC;YACjB,KAAK,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC;YAClB,KAAK,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC;YAClB,KAAK,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC;YAClB,OAAO,CAAC,CAAC,OAAO,CAAC,CAAC;SACrB;IACL,CAAC;IAES,sCAAiB,GAA3B,UAAiC,EAAiB,EAAE,QAAuB,EAAE,OAAa;QAChF,IAAA,KAAuB,IAAA,8BAAuB,EAAC,QAAQ,EAAE,OAAO,CAAC,EAA/D,QAAQ,cAAA,EAAE,MAAM,YAA+C,CAAC;QACxE,IAAM,MAAM,GAAG,QAAQ,CAAC,MAAM,CAAC;QAC/B,IAAM,GAAG,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;QACtB,IAAI,CAAC,GAAG;YAAE,OAAO;QACjB,IAAM,IAAI,GAAG,GAAG,CAAC,IAAI,CAAC;QAEtB,IAAM,EAAE,GAAG,GAAG,CAAC,IAAI,EAAE,CAAC;QACtB,IAAM,GAAG,GAAG,EAAE,CAAC,IAAI,EAAE,CAAC;QACtB,KAAK,IAAI,EAAE,GAAG,CAAC,EAAE,EAAE,GAAG,MAAM,CAAC,MAAM,EAAE,EAAE,EAAE,EAAE;YACvC,IAAM,CAAC,GAAG,MAAM,CAAC,EAAE,CAAE,CAAC;YAEtB,wBAAa,CAAC,SAAS,CAAC,EAAE,EAAE,aAAM,QAAQ,CAAC,IAAI,cAAI,CAAC,CAAC,IAAI,QAAK,CAAC,CAAC;YAChE,IAAM,GAAG,GAAG,CAAC,CAAC,KAAK,CAAC,GAAG,EAAE,IAAI,EAAE,CAAC,CAAC,CAAC;YAClC,wBAAa,CAAC,SAAS,CAAC,EAAE,EAAE,GAAa,CAAC,CAAC;YAC3C,wBAAa,CAAC,SAAS,CAAC,EAAE,EAAE,MAAM,CAAC,CAAC;SACvC;IACL,CAAC;IAED,2BAAM,GAAN;QACI,2CAA2C;QAC3C,IAAI,IAAI,CAAC,KAAK,IAAI,IAAI,CAAC,eAAe,EAAE;YACpC,wBAAa,CAAC,SAAS,CAAC,IAAI,CAAC,OAAO,EAAE,wBAAa,CAAC,SAAS,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC,CAAC;SAC7E;QAED,uCAAuC;QACvC,IAAI,CAAC,CAAC,IAAI,CAAC,UAAU,EAAE;YACnB,wBAAa,CAAC,SAAS,CAAC,IAAI,CAAC,OAAO,EAAE,UAAG,IAAI,CAAC,UAAU,OAAI,CAAC,CAAC;SACjE;QAED,IAAI,CAAC,OAAO,GAAG,IAAI,CAAC;IACxB,CAAC;IASL,iBAAC;AAAD,CAAC,AAnHD,CAAgC,8BAAa,GAmH5C;AAnHY,gCAAU"}
|
|
@@ -29,7 +29,7 @@ var Mol2Encoder = /** @class */ (function (_super) {
|
|
|
29
29
|
var _a = (0, util_1.getCategoryInstanceData)(category, context), instance = _a.instance, source = _a.source;
|
|
30
30
|
// write header
|
|
31
31
|
var name = this.getName(instance, source);
|
|
32
|
-
mol_util_1.StringBuilder.writeSafe(this.builder, "# Name: "
|
|
32
|
+
mol_util_1.StringBuilder.writeSafe(this.builder, "# Name: ".concat(name, "\n# Created by ").concat(this.encoder, "\n\n"));
|
|
33
33
|
var bondMap = this.componentBondData.entries.get(name);
|
|
34
34
|
var bondCount = 0;
|
|
35
35
|
var atoms = this.getAtoms(instance, source);
|
|
@@ -46,19 +46,19 @@ var Mol2Encoder = /** @class */ (function (_super) {
|
|
|
46
46
|
if (i1 < i2 && !_this.skipHydrogen(type_symbol2)) {
|
|
47
47
|
var order = bond.order, flags = bond.flags;
|
|
48
48
|
var ar = types_1.BondType.is(16 /* Aromatic */, flags);
|
|
49
|
-
mol_util_1.StringBuilder.writeSafe(b, ++bondCount
|
|
49
|
+
mol_util_1.StringBuilder.writeSafe(b, "".concat(++bondCount, " ").concat(i1 + 1, " ").concat(i2 + 1, " ").concat(ar ? 'ar' : order));
|
|
50
50
|
mol_util_1.StringBuilder.newline(b);
|
|
51
51
|
}
|
|
52
52
|
});
|
|
53
53
|
}
|
|
54
54
|
var sybyl = (bondMap === null || bondMap === void 0 ? void 0 : bondMap.map) ? _this.mapToSybyl(label_atom_id1, atom1.type_symbol, bondMap) : atom1.type_symbol;
|
|
55
|
-
mol_util_1.StringBuilder.writeSafe(a, i1 + 1
|
|
55
|
+
mol_util_1.StringBuilder.writeSafe(a, "".concat(i1 + 1, " ").concat(label_atom_id1, " ").concat(atom1.Cartn_x.toFixed(3), " ").concat(atom1.Cartn_y.toFixed(3), " ").concat(atom1.Cartn_z.toFixed(3), " ").concat(sybyl, " 1 ").concat(name, " 0.000\n"));
|
|
56
56
|
});
|
|
57
57
|
// could write something like 'SMALL\nNO_CHARGES', for now let's write **** indicating non-optional, yet missing, string values
|
|
58
|
-
mol_util_1.StringBuilder.writeSafe(this.out, "@<TRIPOS>MOLECULE\n"
|
|
58
|
+
mol_util_1.StringBuilder.writeSafe(this.out, "@<TRIPOS>MOLECULE\n".concat(name, "\n").concat(atoms.size, " ").concat(bondCount, " 1\n****\n****\n\n"));
|
|
59
59
|
mol_util_1.StringBuilder.writeSafe(this.out, mol_util_1.StringBuilder.getString(a));
|
|
60
60
|
mol_util_1.StringBuilder.writeSafe(this.out, mol_util_1.StringBuilder.getString(b));
|
|
61
|
-
mol_util_1.StringBuilder.writeSafe(this.out, "@<TRIPOS>SUBSTRUCTURE\n1 "
|
|
61
|
+
mol_util_1.StringBuilder.writeSafe(this.out, "@<TRIPOS>SUBSTRUCTURE\n1 ".concat(name, " 1\n"));
|
|
62
62
|
};
|
|
63
63
|
Mol2Encoder.prototype.count = function (map, ctx, predicate) {
|
|
64
64
|
var count = 0;
|
|
@@ -307,7 +307,7 @@ var Mol2Encoder = /** @class */ (function (_super) {
|
|
|
307
307
|
var key = it.move();
|
|
308
308
|
for (var _f = 0; _f < fields.length; _f++) {
|
|
309
309
|
var f = fields[_f];
|
|
310
|
-
mol_util_1.StringBuilder.writeSafe(sb, "# "
|
|
310
|
+
mol_util_1.StringBuilder.writeSafe(sb, "# ".concat(category.name, ".").concat(f.name, ": "));
|
|
311
311
|
var val = f.value(key, data, 0);
|
|
312
312
|
mol_util_1.StringBuilder.writeSafe(sb, val);
|
|
313
313
|
mol_util_1.StringBuilder.newline(sb);
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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1
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+
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@@ -48,7 +48,7 @@ function getFramebuffer(webgl) {
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48
48
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return webgl.namedFramebuffers[GaussianDensityName];
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49
49
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}
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50
50
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function getTexture(name, webgl, kind, format, type, filter) {
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51
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-
var _name = GaussianDensityName
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51
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+
var _name = "".concat(GaussianDensityName, "-").concat(name);
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52
52
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if (!webgl.namedTextures[_name]) {
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webgl.namedTextures[_name] = webgl.resources.texture(kind, format, type, filter);
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54
54
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}
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