matterviz 0.3.1 → 0.3.3
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/dist/EmptyState.svelte +10 -2
- package/dist/FilePicker.svelte +154 -96
- package/dist/Icon.svelte +20 -14
- package/dist/MillerIndexInput.svelte +27 -21
- package/dist/api/optimade.js +6 -6
- package/dist/app.css +216 -178
- package/dist/brillouin/BrillouinZone.svelte +299 -198
- package/dist/brillouin/BrillouinZone.svelte.d.ts +1 -1
- package/dist/brillouin/BrillouinZoneControls.svelte +32 -5
- package/dist/brillouin/BrillouinZoneExportPane.svelte +74 -55
- package/dist/brillouin/BrillouinZoneExportPane.svelte.d.ts +1 -1
- package/dist/brillouin/BrillouinZoneInfoPane.svelte +99 -68
- package/dist/brillouin/BrillouinZoneScene.svelte +277 -165
- package/dist/brillouin/BrillouinZoneScene.svelte.d.ts +1 -1
- package/dist/brillouin/BrillouinZoneTooltip.svelte +17 -7
- package/dist/brillouin/compute.js +11 -6
- package/dist/chempot-diagram/ChemPotDiagram.svelte +327 -0
- package/dist/chempot-diagram/ChemPotDiagram.svelte.d.ts +13 -0
- package/dist/chempot-diagram/ChemPotDiagram2D.svelte +847 -0
- package/dist/chempot-diagram/ChemPotDiagram2D.svelte.d.ts +16 -0
- package/dist/chempot-diagram/ChemPotDiagram3D.svelte +3194 -0
- package/dist/chempot-diagram/ChemPotDiagram3D.svelte.d.ts +16 -0
- package/dist/chempot-diagram/ChemPotScene3D.svelte +11 -0
- package/dist/chempot-diagram/ChemPotScene3D.svelte.d.ts +7 -0
- package/dist/chempot-diagram/async-compute.svelte.d.ts +3 -0
- package/dist/chempot-diagram/async-compute.svelte.js +77 -0
- package/dist/chempot-diagram/chempot-worker.d.ts +1 -0
- package/dist/chempot-diagram/chempot-worker.js +11 -0
- package/dist/chempot-diagram/color.d.ts +10 -0
- package/dist/chempot-diagram/color.js +32 -0
- package/dist/chempot-diagram/compute.d.ts +48 -0
- package/dist/chempot-diagram/compute.js +812 -0
- package/dist/chempot-diagram/index.d.ts +6 -0
- package/dist/chempot-diagram/index.js +6 -0
- package/dist/chempot-diagram/pointer.d.ts +16 -0
- package/dist/chempot-diagram/pointer.js +40 -0
- package/dist/chempot-diagram/temperature.d.ts +15 -0
- package/dist/chempot-diagram/temperature.js +36 -0
- package/dist/chempot-diagram/types.d.ts +86 -0
- package/dist/chempot-diagram/types.js +28 -0
- package/dist/colors/index.d.ts +3 -1
- package/dist/colors/index.js +9 -3
- package/dist/composition/BarChart.svelte +141 -77
- package/dist/composition/BubbleChart.svelte +107 -52
- package/dist/composition/Composition.svelte +100 -79
- package/dist/composition/Formula.svelte +108 -62
- package/dist/composition/FormulaFilter.svelte +973 -353
- package/dist/composition/FormulaFilter.svelte.d.ts +35 -1
- package/dist/composition/PieChart.svelte +199 -99
- package/dist/composition/PieChart.svelte.d.ts +1 -1
- package/dist/composition/format.d.ts +5 -0
- package/dist/composition/format.js +20 -3
- package/dist/composition/parse.js +14 -9
- package/dist/convex-hull/ConvexHull.svelte +93 -38
- package/dist/convex-hull/ConvexHull2D.svelte +551 -393
- package/dist/convex-hull/ConvexHull3D.svelte +1303 -825
- package/dist/convex-hull/ConvexHull4D.svelte +1012 -686
- package/dist/convex-hull/ConvexHullControls.svelte +115 -28
- package/dist/convex-hull/ConvexHullInfoPane.svelte +29 -3
- package/dist/convex-hull/ConvexHullStats.svelte +821 -249
- package/dist/convex-hull/ConvexHullStats.svelte.d.ts +6 -1
- package/dist/convex-hull/ConvexHullTooltip.svelte +41 -16
- package/dist/convex-hull/GasPressureControls.svelte +104 -61
- package/dist/convex-hull/StructurePopup.svelte +25 -4
- package/dist/convex-hull/TemperatureSlider.svelte +45 -25
- package/dist/convex-hull/barycentric-coords.js +13 -7
- package/dist/convex-hull/demo-temperature.d.ts +6 -0
- package/dist/convex-hull/demo-temperature.js +40 -0
- package/dist/convex-hull/gas-thermodynamics.js +17 -12
- package/dist/convex-hull/helpers.d.ts +10 -1
- package/dist/convex-hull/helpers.js +79 -38
- package/dist/convex-hull/index.d.ts +1 -0
- package/dist/convex-hull/index.js +1 -0
- package/dist/convex-hull/thermodynamics.d.ts +8 -21
- package/dist/convex-hull/thermodynamics.js +163 -69
- package/dist/convex-hull/types.d.ts +12 -12
- package/dist/convex-hull/types.js +0 -12
- package/dist/coordination/CoordinationBarPlot.svelte +232 -176
- package/dist/element/BohrAtom.svelte +56 -13
- package/dist/element/ElementHeading.svelte +7 -2
- package/dist/element/ElementPhoto.svelte +15 -9
- package/dist/element/ElementStats.svelte +10 -4
- package/dist/element/ElementTile.svelte +137 -73
- package/dist/element/Nucleus.svelte +39 -11
- package/dist/element/data.js +2 -14
- package/dist/element/data.json.gz +0 -0
- package/dist/element/types.d.ts +1 -0
- package/dist/feedback/ClickFeedback.svelte +16 -5
- package/dist/feedback/DragOverlay.svelte +10 -2
- package/dist/feedback/Spinner.svelte +4 -2
- package/dist/feedback/StatusMessage.svelte +8 -2
- package/dist/fermi-surface/FermiSlice.svelte +118 -88
- package/dist/fermi-surface/FermiSurface.svelte +336 -239
- package/dist/fermi-surface/FermiSurface.svelte.d.ts +1 -1
- package/dist/fermi-surface/FermiSurfaceControls.svelte +113 -46
- package/dist/fermi-surface/FermiSurfaceScene.svelte +536 -343
- package/dist/fermi-surface/FermiSurfaceScene.svelte.d.ts +1 -1
- package/dist/fermi-surface/FermiSurfaceTooltip.svelte +14 -5
- package/dist/fermi-surface/compute.js +16 -20
- package/dist/fermi-surface/parse.js +37 -33
- package/dist/fermi-surface/symmetry.js +2 -7
- package/dist/fermi-surface/types.d.ts +3 -5
- package/dist/heatmap-matrix/HeatmapMatrix.svelte +1527 -0
- package/dist/heatmap-matrix/HeatmapMatrix.svelte.d.ts +110 -0
- package/dist/heatmap-matrix/HeatmapMatrixControls.svelte +225 -0
- package/dist/heatmap-matrix/HeatmapMatrixControls.svelte.d.ts +30 -0
- package/dist/heatmap-matrix/index.d.ts +53 -0
- package/dist/heatmap-matrix/index.js +100 -0
- package/dist/heatmap-matrix/shared.d.ts +2 -0
- package/dist/heatmap-matrix/shared.js +4 -0
- package/dist/icons.d.ts +111 -0
- package/dist/icons.js +158 -0
- package/dist/index.d.ts +5 -2
- package/dist/index.js +5 -2
- package/dist/io/decompress.js +1 -1
- package/dist/io/export.d.ts +3 -0
- package/dist/io/export.js +138 -140
- package/dist/io/file-drop.d.ts +7 -0
- package/dist/io/file-drop.js +43 -0
- package/dist/io/index.d.ts +2 -2
- package/dist/io/index.js +2 -112
- package/dist/io/is-binary.js +2 -3
- package/dist/io/types.d.ts +1 -0
- package/dist/io/url-drop.d.ts +2 -0
- package/dist/io/url-drop.js +117 -0
- package/dist/isosurface/Isosurface.svelte +220 -110
- package/dist/isosurface/IsosurfaceControls.svelte +65 -28
- package/dist/isosurface/parse.js +104 -56
- package/dist/isosurface/slice.d.ts +2 -1
- package/dist/isosurface/slice.js +8 -13
- package/dist/isosurface/types.d.ts +14 -1
- package/dist/isosurface/types.js +152 -5
- package/dist/labels.d.ts +2 -1
- package/dist/labels.js +12 -8
- package/dist/layout/FullscreenToggle.svelte +11 -2
- package/dist/layout/InfoCard.svelte +38 -6
- package/dist/layout/InfoTag.svelte +125 -94
- package/dist/layout/PropertyFilter.svelte +82 -37
- package/dist/layout/SettingsSection.svelte +85 -55
- package/dist/layout/SubpageGrid.svelte +82 -0
- package/dist/layout/SubpageGrid.svelte.d.ts +14 -0
- package/dist/layout/index.d.ts +1 -0
- package/dist/layout/index.js +1 -0
- package/dist/layout/json-tree/JsonNode.svelte +266 -223
- package/dist/layout/json-tree/JsonTree.svelte +516 -429
- package/dist/layout/json-tree/JsonTree.svelte.d.ts +1 -1
- package/dist/layout/json-tree/JsonValue.svelte +281 -173
- package/dist/layout/json-tree/types.d.ts +10 -2
- package/dist/layout/json-tree/utils.d.ts +2 -0
- package/dist/layout/json-tree/utils.js +37 -2
- package/dist/marching-cubes.js +25 -2
- package/dist/math.d.ts +20 -17
- package/dist/math.js +474 -57
- package/dist/overlays/ContextMenu.svelte +66 -40
- package/dist/overlays/DraggablePane.svelte +331 -154
- package/dist/overlays/DraggablePane.svelte.d.ts +2 -0
- package/dist/periodic-table/PeriodicTable.svelte +278 -145
- package/dist/periodic-table/PeriodicTableControls.svelte +178 -128
- package/dist/periodic-table/PropertySelect.svelte +25 -7
- package/dist/periodic-table/TableInset.svelte +8 -3
- package/dist/phase-diagram/IsobaricBinaryPhaseDiagram.svelte +559 -267
- package/dist/phase-diagram/IsobaricBinaryPhaseDiagram.svelte.d.ts +6 -2
- package/dist/phase-diagram/PhaseDiagramControls.svelte +131 -51
- package/dist/phase-diagram/PhaseDiagramControls.svelte.d.ts +3 -2
- package/dist/phase-diagram/PhaseDiagramEditorPane.svelte +126 -0
- package/dist/phase-diagram/PhaseDiagramEditorPane.svelte.d.ts +15 -0
- package/dist/phase-diagram/PhaseDiagramExportPane.svelte +160 -110
- package/dist/phase-diagram/PhaseDiagramExportPane.svelte.d.ts +8 -1
- package/dist/phase-diagram/PhaseDiagramTooltip.svelte +217 -86
- package/dist/phase-diagram/PhaseDiagramTooltip.svelte.d.ts +6 -3
- package/dist/phase-diagram/TdbInfoPanel.svelte +28 -4
- package/dist/phase-diagram/build-diagram.js +9 -9
- package/dist/phase-diagram/colors.js +1 -3
- package/dist/phase-diagram/index.d.ts +2 -0
- package/dist/phase-diagram/index.js +2 -0
- package/dist/phase-diagram/parse.js +10 -9
- package/dist/phase-diagram/svg-to-diagram.d.ts +2 -0
- package/dist/phase-diagram/svg-to-diagram.js +869 -0
- package/dist/phase-diagram/types.d.ts +10 -0
- package/dist/phase-diagram/utils.d.ts +8 -4
- package/dist/phase-diagram/utils.js +219 -74
- package/dist/plot/AxisLabel.svelte +51 -0
- package/dist/plot/AxisLabel.svelte.d.ts +16 -0
- package/dist/plot/BarPlot.svelte +1461 -768
- package/dist/plot/BarPlot.svelte.d.ts +3 -3
- package/dist/plot/BarPlotControls.svelte +33 -6
- package/dist/plot/BarPlotControls.svelte.d.ts +1 -1
- package/dist/plot/ColorBar.svelte +533 -383
- package/dist/plot/ColorBar.svelte.d.ts +1 -1
- package/dist/plot/ColorScaleSelect.svelte +28 -7
- package/dist/plot/ElementScatter.svelte +38 -16
- package/dist/plot/FillArea.svelte +152 -92
- package/dist/plot/Histogram.svelte +1162 -709
- package/dist/plot/Histogram.svelte.d.ts +1 -1
- package/dist/plot/HistogramControls.svelte +81 -18
- package/dist/plot/HistogramControls.svelte.d.ts +6 -2
- package/dist/plot/InteractiveAxisLabel.svelte +34 -11
- package/dist/plot/InteractiveAxisLabel.svelte.d.ts +1 -1
- package/dist/plot/Line.svelte +63 -28
- package/dist/plot/PlotControls.svelte +221 -96
- package/dist/plot/PlotControls.svelte.d.ts +1 -1
- package/dist/plot/PlotLegend.svelte +174 -91
- package/dist/plot/PlotTooltip.svelte +45 -6
- package/dist/plot/PortalSelect.svelte +175 -146
- package/dist/plot/ReferenceLine.svelte +77 -22
- package/dist/plot/ReferenceLine.svelte.d.ts +1 -0
- package/dist/plot/ReferenceLine3D.svelte +132 -107
- package/dist/plot/ReferencePlane.svelte +146 -123
- package/dist/plot/ScatterPlot.svelte +1880 -1156
- package/dist/plot/ScatterPlot.svelte.d.ts +3 -3
- package/dist/plot/ScatterPlot3D.svelte +256 -131
- package/dist/plot/ScatterPlot3D.svelte.d.ts +2 -2
- package/dist/plot/ScatterPlot3DControls.svelte +300 -297
- package/dist/plot/ScatterPlot3DControls.svelte.d.ts +2 -1
- package/dist/plot/ScatterPlot3DScene.svelte +608 -406
- package/dist/plot/ScatterPlot3DScene.svelte.d.ts +2 -2
- package/dist/plot/ScatterPlotControls.svelte +150 -70
- package/dist/plot/ScatterPlotControls.svelte.d.ts +1 -1
- package/dist/plot/ScatterPoint.svelte +98 -26
- package/dist/plot/ScatterPoint.svelte.d.ts +1 -0
- package/dist/plot/SpacegroupBarPlot.svelte +142 -85
- package/dist/plot/Surface3D.svelte +159 -108
- package/dist/plot/ZeroLines.svelte +96 -0
- package/dist/plot/ZeroLines.svelte.d.ts +32 -0
- package/dist/plot/ZoomRect.svelte +23 -0
- package/dist/plot/ZoomRect.svelte.d.ts +8 -0
- package/dist/plot/axis-utils.d.ts +1 -1
- package/dist/plot/axis-utils.js +1 -3
- package/dist/plot/data-cleaning.js +12 -28
- package/dist/plot/data-transform.js +2 -1
- package/dist/plot/fill-utils.js +2 -0
- package/dist/plot/index.d.ts +6 -2
- package/dist/plot/index.js +6 -2
- package/dist/plot/interactions.d.ts +8 -10
- package/dist/plot/interactions.js +2 -3
- package/dist/plot/layout.d.ts +11 -2
- package/dist/plot/layout.js +44 -17
- package/dist/plot/reference-line.d.ts +5 -22
- package/dist/plot/reference-line.js +12 -84
- package/dist/plot/scales.js +24 -36
- package/dist/plot/types.d.ts +53 -40
- package/dist/plot/types.js +12 -7
- package/dist/plot/utils/label-placement.d.ts +32 -15
- package/dist/plot/utils/label-placement.js +227 -63
- package/dist/plot/utils/series-visibility.js +2 -3
- package/dist/plot/utils.d.ts +1 -0
- package/dist/plot/utils.js +14 -0
- package/dist/rdf/RdfPlot.svelte +173 -132
- package/dist/rdf/calc-rdf.js +4 -5
- package/dist/sanitize.d.ts +4 -0
- package/dist/sanitize.js +107 -0
- package/dist/settings.d.ts +21 -6
- package/dist/settings.js +63 -19
- package/dist/spectral/Bands.svelte +963 -412
- package/dist/spectral/Bands.svelte.d.ts +22 -2
- package/dist/spectral/BandsAndDos.svelte +90 -49
- package/dist/spectral/BrillouinBandsDos.svelte +151 -93
- package/dist/spectral/Dos.svelte +389 -258
- package/dist/spectral/helpers.d.ts +23 -1
- package/dist/spectral/helpers.js +119 -51
- package/dist/spectral/types.d.ts +2 -0
- package/dist/state.svelte.d.ts +1 -1
- package/dist/state.svelte.js +3 -2
- package/dist/structure/Arrow.svelte +59 -20
- package/dist/structure/AtomLegend.svelte +231 -129
- package/dist/structure/AtomLegend.svelte.d.ts +1 -1
- package/dist/structure/Bond.svelte +73 -47
- package/dist/structure/CanvasTooltip.svelte +10 -2
- package/dist/structure/CellSelect.svelte +148 -51
- package/dist/structure/Cylinder.svelte +33 -17
- package/dist/structure/Lattice.svelte +88 -33
- package/dist/structure/Structure.svelte +1077 -821
- package/dist/structure/Structure.svelte.d.ts +1 -1
- package/dist/structure/StructureControls.svelte +373 -139
- package/dist/structure/StructureControls.svelte.d.ts +1 -1
- package/dist/structure/StructureExportPane.svelte +124 -89
- package/dist/structure/StructureExportPane.svelte.d.ts +1 -1
- package/dist/structure/StructureInfoPane.svelte +304 -231
- package/dist/structure/StructureScene.svelte +919 -445
- package/dist/structure/StructureScene.svelte.d.ts +16 -7
- package/dist/structure/atom-properties.d.ts +6 -2
- package/dist/structure/atom-properties.js +42 -29
- package/dist/structure/bonding.js +6 -7
- package/dist/structure/export.js +22 -34
- package/dist/structure/ferrox-wasm-types.d.ts +3 -2
- package/dist/structure/ferrox-wasm-types.js +0 -3
- package/dist/structure/ferrox-wasm.d.ts +3 -2
- package/dist/structure/ferrox-wasm.js +2 -3
- package/dist/structure/index.d.ts +16 -0
- package/dist/structure/index.js +88 -6
- package/dist/structure/measure.d.ts +2 -2
- package/dist/structure/measure.js +4 -44
- package/dist/structure/parse.js +130 -155
- package/dist/structure/partial-occupancy.d.ts +25 -0
- package/dist/structure/partial-occupancy.js +99 -0
- package/dist/structure/pbc.d.ts +1 -0
- package/dist/structure/pbc.js +16 -6
- package/dist/structure/supercell.d.ts +2 -2
- package/dist/structure/supercell.js +12 -22
- package/dist/structure/validation.js +5 -3
- package/dist/symmetry/SymmetryStats.svelte +94 -37
- package/dist/symmetry/WyckoffTable.svelte +42 -14
- package/dist/symmetry/cell-transform.js +5 -3
- package/dist/symmetry/index.d.ts +7 -4
- package/dist/symmetry/index.js +87 -21
- package/dist/symmetry/spacegroups.js +148 -148
- package/dist/table/HeatmapTable.svelte +1112 -516
- package/dist/table/HeatmapTable.svelte.d.ts +12 -1
- package/dist/table/ToggleMenu.svelte +125 -90
- package/dist/table/index.d.ts +2 -0
- package/dist/table/index.js +2 -4
- package/dist/theme/ThemeControl.svelte +21 -12
- package/dist/time.js +4 -1
- package/dist/tooltip/TooltipContent.svelte +33 -8
- package/dist/trajectory/Trajectory.svelte +889 -687
- package/dist/trajectory/TrajectoryError.svelte +14 -3
- package/dist/trajectory/TrajectoryExportPane.svelte +148 -90
- package/dist/trajectory/TrajectoryExportPane.svelte.d.ts +1 -1
- package/dist/trajectory/TrajectoryInfoPane.svelte +272 -143
- package/dist/trajectory/constants.d.ts +6 -0
- package/dist/trajectory/constants.js +7 -0
- package/dist/trajectory/extract.js +13 -31
- package/dist/trajectory/format-detect.d.ts +9 -0
- package/dist/trajectory/format-detect.js +76 -0
- package/dist/trajectory/frame-reader.d.ts +17 -0
- package/dist/trajectory/frame-reader.js +332 -0
- package/dist/trajectory/helpers.d.ts +14 -0
- package/dist/trajectory/helpers.js +172 -0
- package/dist/trajectory/index.d.ts +1 -0
- package/dist/trajectory/index.js +23 -14
- package/dist/trajectory/parse/ase.d.ts +2 -0
- package/dist/trajectory/parse/ase.js +77 -0
- package/dist/trajectory/parse/hdf5.d.ts +2 -0
- package/dist/trajectory/parse/hdf5.js +129 -0
- package/dist/trajectory/parse/index.d.ts +12 -0
- package/dist/trajectory/parse/index.js +299 -0
- package/dist/trajectory/parse/lammps.d.ts +5 -0
- package/dist/trajectory/parse/lammps.js +179 -0
- package/dist/trajectory/parse/vasp.d.ts +2 -0
- package/dist/trajectory/parse/vasp.js +68 -0
- package/dist/trajectory/parse/xyz.d.ts +2 -0
- package/dist/trajectory/parse/xyz.js +110 -0
- package/dist/trajectory/plotting.js +13 -8
- package/dist/trajectory/types.d.ts +11 -0
- package/dist/trajectory/types.js +1 -0
- package/dist/utils.d.ts +3 -0
- package/dist/utils.js +17 -0
- package/dist/xrd/XrdPlot.svelte +337 -245
- package/dist/xrd/broadening.js +14 -9
- package/dist/xrd/calc-xrd.js +12 -19
- package/dist/xrd/parse.d.ts +1 -1
- package/dist/xrd/parse.js +17 -17
- package/package.json +103 -101
- package/readme.md +4 -4
- package/dist/trajectory/parse.d.ts +0 -42
- package/dist/trajectory/parse.js +0 -1267
- /package/dist/element/{data.json.d.ts → data.json.gz.d.ts} +0 -0
- /package/dist/theme/{themes.js → themes.mjs} +0 -0
package/dist/math.js
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// Generate all k-element combinations from an array.
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export function combinations(arr, k) {
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if (arr.length < k)
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return [];
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const [first, ...rest] = arr;
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return [
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...combinations(rest, k - 1).map((combo) => [first, ...combo]),
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...combinations(rest, k),
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];
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}
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export const LOG_EPS = 1e-9;
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export const EPS = 1e-10;
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export const RAD_TO_DEG = 180 / Math.PI;
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export const DEG_TO_RAD = Math.PI / 180;
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const MAX_MIN_IMAGE_CANDIDATES = 100_000;
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export const to_degrees = (radians) => radians * RAD_TO_DEG;
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export const to_radians = (degrees) => degrees * DEG_TO_RAD;
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// Calculate all lattice parameters in a single efficient pass
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@@ -32,21 +45,70 @@ export const euclidean_dist = (vec1, vec2) => {
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}
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return Math.hypot(...vec1.map((x, idx) => x - vec2[idx]));
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};
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const vec3_norm_sq = (vec) => vec[0] ** 2 + vec[1] ** 2 + vec[2] ** 2;
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// Exact minimum-image displacement for row-vector lattices.
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// Rounded fractional wrapping is only approximate for highly skewed cells, so
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// we use it as a starting guess and then search the small set of shifts that
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// can still beat that Cartesian radius.
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export function min_image_displacement(from, to, lattice_matrix, converters, pbc = [true, true, true]) {
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const { cart_to_frac, frac_to_cart, reciprocal_axis_norms } = converters ?? create_lattice_converters(lattice_matrix);
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const frac_from = cart_to_frac(from);
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const frac_to = cart_to_frac(to);
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const frac_diff = [
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frac_to[0] - frac_from[0],
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frac_to[1] - frac_from[1],
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frac_to[2] - frac_from[2],
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];
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const wrapped_frac_diff = [
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pbc[0] ? frac_diff[0] - Math.round(frac_diff[0]) : frac_diff[0],
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pbc[1] ? frac_diff[1] - Math.round(frac_diff[1]) : frac_diff[1],
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pbc[2] ? frac_diff[2] - Math.round(frac_diff[2]) : frac_diff[2],
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];
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let best_displacement = frac_to_cart(wrapped_frac_diff);
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let best_dist_sq = vec3_norm_sq(best_displacement);
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const search_radius = Math.sqrt(best_dist_sq) + EPS;
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const candidate_shift_ranges = [0, 1, 2].map((axis_idx) => {
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if (!pbc[axis_idx])
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return [0, 0];
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const axis_bound = reciprocal_axis_norms[axis_idx] * search_radius;
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return [
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Math.ceil(-frac_diff[axis_idx] - axis_bound),
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Math.floor(-frac_diff[axis_idx] + axis_bound),
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];
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});
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let candidate_count = 1;
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for (const [shift_min, shift_max] of candidate_shift_ranges) {
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candidate_count *= shift_max - shift_min + 1;
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if (candidate_count > MAX_MIN_IMAGE_CANDIDATES) {
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throw new Error(`Minimum-image search would test >${MAX_MIN_IMAGE_CANDIDATES} candidates ` +
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`for lattice ${JSON.stringify(lattice_matrix)}; reciprocal norms=` +
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`${JSON.stringify(reciprocal_axis_norms)} ranges=${JSON.stringify(candidate_shift_ranges)}`);
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}
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}
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const [[i_min, i_max], [j_min, j_max], [k_min, k_max]] = candidate_shift_ranges;
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// Only test integer shifts that reciprocal-space bounds say could still win.
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for (let ii = i_min; ii <= i_max; ii++) {
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for (let jj = j_min; jj <= j_max; jj++) {
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for (let kk = k_min; kk <= k_max; kk++) {
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const candidate_frac_diff = [
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frac_diff[0] + ii,
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frac_diff[1] + jj,
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frac_diff[2] + kk,
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];
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const candidate_displacement = frac_to_cart(candidate_frac_diff);
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const candidate_dist_sq = vec3_norm_sq(candidate_displacement);
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if (candidate_dist_sq < best_dist_sq) {
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best_dist_sq = candidate_dist_sq;
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best_displacement = candidate_displacement;
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}
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}
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}
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}
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return best_displacement;
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}
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// Calculate the minimum distance between two points considering periodic boundary conditions.
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export function pbc_dist(pos1,
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pos2,
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lattice_matrix, // 3x3 lattice matrix where each row is a lattice vector
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lattice_inv, // Optional pre-computed inverse matrix for optimization (since lattice is usually constant and repeatedly inverting matrix is expensive)
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pbc = [true, true, true]) {
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const inv_matrix = lattice_inv ?? matrix_inverse_3x3(lattice_matrix);
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// Convert Cartesian coordinates to fractional coordinates
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const [fx1, fy1, fz1] = mat3x3_vec3_multiply(inv_matrix, pos1);
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const [fx2, fy2, fz2] = mat3x3_vec3_multiply(inv_matrix, pos2);
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// Apply minimum image convention only for periodic axes
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const wrapped_frac_diff = [fx1 - fx2, fy1 - fy2, fz1 - fz2].map((diff, idx) => pbc[idx] ? diff - Math.round(diff) : diff);
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// Convert back to Cartesian coordinates
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-
const cart_diff = mat3x3_vec3_multiply(lattice_matrix, wrapped_frac_diff);
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-
return Math.hypot(...cart_diff);
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export function pbc_dist(pos1, pos2, lattice_matrix, converters, pbc = [true, true, true]) {
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return Math.hypot(...min_image_displacement(pos1, pos2, lattice_matrix, converters, pbc));
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}
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export function matrix_inverse_3x3(matrix) {
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const [[m11, m12, m13], [m21, m22, m23], [m31, m32, m33]] = matrix;
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@@ -94,7 +156,7 @@ export function add(...vecs) {
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throw new Error(`All vectors must have the same length`);
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}
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}
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const result =
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const result = Array.from({ length }).fill(0);
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for (const vec of vecs) {
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for (let idx = 0; idx < length; idx++) {
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result[idx] += vec[idx];
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@@ -130,16 +192,19 @@ function validate_matrix(mat, name) {
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return cols;
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}
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export function dot(vec1, vec2) {
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const vec1_is_matrix = vec1.some((entry) => Array.isArray(entry));
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const vec2_is_matrix = vec2.some((entry) => Array.isArray(entry));
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// Vector dot product
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if (!
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const
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const
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if (
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if (!vec1_is_matrix && !vec2_is_matrix) {
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const left_vec = vec1;
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const right_vec = vec2;
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if (left_vec.length !== right_vec.length) {
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throw new Error(`Vectors must be of same length`);
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-
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}
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return left_vec.reduce((sum, val, idx) => sum + val * right_vec[idx], 0);
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}
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// Matrix-vector multiplication
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if (
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if (vec1_is_matrix && !vec2_is_matrix) {
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const mat = vec1;
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const vec = vec2;
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const cols = validate_matrix(mat, `Matrix`);
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@@ -149,7 +214,7 @@ export function dot(vec1, vec2) {
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return mat.map((row) => row.reduce((sum, val, idx) => sum + val * vec[idx], 0));
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}
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// Matrix-matrix multiplication
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if (
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+
if (vec1_is_matrix && vec2_is_matrix) {
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const mat1 = vec1;
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const mat2 = vec2;
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const mat1_cols = validate_matrix(mat1, `First matrix`);
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@@ -177,7 +242,11 @@ export function from_voigt(voigt) {
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throw new Error(`Expected 6-element Voigt vector, got ${voigt.length} elements`);
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}
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const [v1, v2, v3, v4, v5, v6] = voigt;
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-
return [
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return [
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[v1, v6, v5],
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[v6, v2, v4],
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[v5, v4, v3],
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];
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}
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// Convert flat 9-element array to 3x3 tensor (row-major order)
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export function vec9_to_mat3x3(flat_array) {
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@@ -185,7 +254,11 @@ export function vec9_to_mat3x3(flat_array) {
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throw new Error(`Expected 9-element array, got ${flat_array.length} elements`);
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}
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const [a1, a2, a3, a4, a5, a6, a7, a8, a9] = flat_array;
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-
return [
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+
return [
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[a1, a2, a3],
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[a4, a5, a6],
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[a7, a8, a9],
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+
];
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}
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263
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// Convert 3x3 tensor to flat 9-element array (row-major order)
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191
264
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export function tensor_to_flat_array(tensor) {
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@@ -201,6 +274,18 @@ export const transpose_3x3_matrix = (matrix) => [
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[matrix[0][1], matrix[1][1], matrix[2][1]],
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[matrix[0][2], matrix[1][2], matrix[2][2]],
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];
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+
// Scale each row of a 3x3 matrix by the corresponding element of a Vec3.
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+
// Used to scale lattice vectors by supercell factors.
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+
export function scale_lattice_matrix(orig_matrix, scaling_factors) {
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+
const [nx, ny, nz] = scaling_factors;
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+
const [a, b, c] = orig_matrix;
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return [
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[a[0] * nx, a[1] * nx, a[2] * nx],
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[b[0] * ny, b[1] * ny, b[2] * ny],
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[c[0] * nz, c[1] * nz, c[2] * nz],
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+
];
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}
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+
const create_cart_to_frac_matrix = (lattice) => matrix_inverse_3x3(transpose_3x3_matrix(lattice));
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// Curried fractional→Cartesian converter (caches transposed matrix)
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export const create_frac_to_cart = (lattice) => {
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const transposed = transpose_3x3_matrix(lattice);
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@@ -208,8 +293,16 @@ export const create_frac_to_cart = (lattice) => {
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};
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// Curried Cartesian→fractional converter (caches inverse transpose)
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export const create_cart_to_frac = (lattice) => {
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-
const
|
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212
|
-
return (cart) => mat3x3_vec3_multiply(
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+
const cart_to_frac_mat = create_cart_to_frac_matrix(lattice);
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+
return (cart) => mat3x3_vec3_multiply(cart_to_frac_mat, cart);
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+
};
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299
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+
export const create_lattice_converters = (lattice) => {
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300
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+
const cart_to_frac_mat = create_cart_to_frac_matrix(lattice);
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301
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+
return {
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302
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+
cart_to_frac: (cart) => mat3x3_vec3_multiply(cart_to_frac_mat, cart),
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+
frac_to_cart: create_frac_to_cart(lattice),
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reciprocal_axis_norms: cart_to_frac_mat.map((row) => Math.hypot(...row)),
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+
};
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};
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307
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// Convert unit cell parameters to lattice matrix (crystallographic convention)
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215
308
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export function cell_to_lattice_matrix(a, b, c, alpha, beta, gamma) {
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|
@@ -222,11 +315,7 @@ export function cell_to_lattice_matrix(a, b, c, alpha, beta, gamma) {
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const cos_gamma = Math.cos(gamma_rad);
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const sin_gamma = Math.sin(gamma_rad);
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// Calculate volume factor for triclinic system
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-
const vol_factor = Math.sqrt(1 -
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cos_alpha ** 2 -
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cos_beta ** 2 -
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cos_gamma ** 2 +
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-
2 * cos_alpha * cos_beta * cos_gamma);
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|
+
const vol_factor = Math.sqrt(1 - cos_alpha ** 2 - cos_beta ** 2 - cos_gamma ** 2 + 2 * cos_alpha * cos_beta * cos_gamma);
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319
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// Standard crystallographic lattice vectors
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320
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const c_x = c * cos_beta;
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const c_y = (c * (cos_alpha - cos_beta * cos_gamma)) / sin_gamma;
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@@ -241,7 +330,8 @@ export function det_3x3(matrix) {
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241
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// |A| = a(ei − fh) − b(di − fg) + c(dh − eg)
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242
331
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// where matrix = [[a, b, c], [d, e, f], [g, h, i]]
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332
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const [[m00, m01, m02], [m10, m11, m12], [m20, m21, m22]] = matrix;
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return (m00 * (m11 * m22 - m12 * m21) -
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+
return (m00 * (m11 * m22 - m12 * m21) -
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|
+
m01 * (m10 * m22 - m12 * m20) +
|
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m02 * (m10 * m21 - m11 * m20));
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}
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export function get_coefficient_of_variation(values) {
|
|
@@ -249,9 +339,7 @@ export function get_coefficient_of_variation(values) {
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249
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return 0;
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250
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const mean = values.reduce((sum, val) => sum + val, 0) / values.length;
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341
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const variance = values.reduce((sum, val) => sum + (val - mean) ** 2, 0) / values.length;
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return Math.abs(mean) > 1e-10
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? Math.sqrt(variance) / Math.abs(mean)
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|
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: Math.sqrt(variance);
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|
+
return Math.abs(mean) > 1e-10 ? Math.sqrt(variance) / Math.abs(mean) : Math.sqrt(variance);
|
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|
}
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|
256
344
|
// Compute 4x4 determinant (used for 4D barycentric coordinates)
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|
257
345
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export function det_4x4(matrix) {
|
|
@@ -260,42 +348,38 @@ export function det_4x4(matrix) {
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|
|
260
348
|
const [b0, b1, b2, b3] = b_row;
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349
|
const [c0, c1, c2, c3] = c_row;
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|
262
350
|
const [d0, d1, d2, d3] = d_row;
|
|
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|
-
return (a0 *
|
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264
|
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(
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265
|
-
|
|
266
|
-
(b0 * (c2 * d3 - c3 * d2) - b2 * (c0 * d3 - c3 * d0) + b3 * (c0 * d2 - c2 * d0)) +
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-
a2 *
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|
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(b0 * (c1 * d3 - c3 * d1) - b1 * (c0 * d3 - c3 * d0) + b3 * (c0 * d1 - c1 * d0)) -
|
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351
|
+
return (a0 * (b1 * (c2 * d3 - c3 * d2) - b2 * (c1 * d3 - c3 * d1) + b3 * (c1 * d2 - c2 * d1)) -
|
|
352
|
+
a1 * (b0 * (c2 * d3 - c3 * d2) - b2 * (c0 * d3 - c3 * d0) + b3 * (c0 * d2 - c2 * d0)) +
|
|
353
|
+
a2 * (b0 * (c1 * d3 - c3 * d1) - b1 * (c0 * d3 - c3 * d0) + b3 * (c0 * d1 - c1 * d0)) -
|
|
269
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|
a3 * (b0 * (c1 * d2 - c2 * d1) - b1 * (c0 * d2 - c2 * d0) + b2 * (c0 * d1 - c1 * d0)));
|
|
270
355
|
}
|
|
271
356
|
// Compute NxN determinant using LU decomposition with partial pivoting
|
|
272
357
|
// More numerically stable than cofactor expansion for N > 4
|
|
273
358
|
// Returns 0 for singular/near-singular matrices (pivot < EPS ≈ 1e-10)
|
|
274
359
|
export function det_nxn(matrix) {
|
|
275
|
-
const
|
|
276
|
-
if (
|
|
360
|
+
const mat_size = matrix.length;
|
|
361
|
+
if (mat_size === 0)
|
|
277
362
|
return 1;
|
|
278
|
-
if (!matrix.every((row) => row.length ===
|
|
363
|
+
if (!matrix.every((row) => row.length === mat_size)) {
|
|
279
364
|
throw new Error(`det_nxn requires a square matrix`);
|
|
280
365
|
}
|
|
281
366
|
// Fast paths for small matrices
|
|
282
|
-
if (
|
|
367
|
+
if (mat_size === 1)
|
|
283
368
|
return matrix[0][0];
|
|
284
|
-
if (
|
|
369
|
+
if (mat_size === 2)
|
|
285
370
|
return matrix[0][0] * matrix[1][1] - matrix[0][1] * matrix[1][0];
|
|
286
|
-
if (
|
|
371
|
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if (mat_size === 3)
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372
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return det_3x3(matrix);
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-
if (
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+
if (mat_size === 4)
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374
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return det_4x4(matrix);
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// LU decomposition with partial pivoting
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376
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// Create a working copy to avoid mutating input
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377
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const lu = matrix.map((row) => [...row]);
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378
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let swaps = 0;
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-
for (let col = 0; col <
|
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+
for (let col = 0; col < mat_size; col++) {
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// Find pivot (largest absolute value in column)
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-
let max_row = col;
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-
let
|
|
298
|
-
for (let row = col + 1; row < n; row++) {
|
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381
|
+
let [max_row, max_val] = [col, Math.abs(lu[col][col])];
|
|
382
|
+
for (let row = col + 1; row < mat_size; row++) {
|
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383
|
const val = Math.abs(lu[row][col]);
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300
384
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if (val > max_val) {
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385
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max_val = val;
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@@ -313,17 +397,17 @@ export function det_nxn(matrix) {
|
|
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313
397
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}
|
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314
398
|
// Eliminate below pivot
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315
399
|
const pivot = lu[col][col];
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316
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-
for (let row = col + 1; row <
|
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400
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+
for (let row = col + 1; row < mat_size; row++) {
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317
401
|
const factor = lu[row][col] / pivot;
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318
402
|
lu[row][col] = 0;
|
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319
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-
for (let k = col + 1; k <
|
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403
|
+
for (let k = col + 1; k < mat_size; k++) {
|
|
320
404
|
lu[row][k] -= factor * lu[col][k];
|
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321
405
|
}
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322
406
|
}
|
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323
407
|
}
|
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324
408
|
// Determinant is product of diagonal elements × (-1)^swaps
|
|
325
409
|
let det = swaps % 2 === 0 ? 1 : -1;
|
|
326
|
-
for (let idx = 0; idx <
|
|
410
|
+
for (let idx = 0; idx < mat_size; idx++) {
|
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327
411
|
det *= lu[idx][idx];
|
|
328
412
|
}
|
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329
413
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return det;
|
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@@ -353,6 +437,14 @@ export const centered_frac = (val) => {
|
|
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353
437
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wrapped -= 1;
|
|
354
438
|
return wrapped || 0; // normalize -0 to 0
|
|
355
439
|
};
|
|
440
|
+
// Element-wise equality check for two optional Vec3s.
|
|
441
|
+
// Returns true if both are the same reference, or both are defined with equal components.
|
|
442
|
+
export const vecs_equal = (vec_a, vec_b) => vec_a === vec_b ||
|
|
443
|
+
(!!vec_a &&
|
|
444
|
+
!!vec_b &&
|
|
445
|
+
vec_a[0] === vec_b[0] &&
|
|
446
|
+
vec_a[1] === vec_b[1] &&
|
|
447
|
+
vec_a[2] === vec_b[2]);
|
|
356
448
|
// Normalize a Vec3 to unit length, returns zero vector if input is zero
|
|
357
449
|
export function normalize_vec3(vec, fallback) {
|
|
358
450
|
const len = Math.hypot(vec[0], vec[1], vec[2]);
|
|
@@ -374,7 +466,230 @@ export function compute_in_plane_basis(normal) {
|
|
|
374
466
|
];
|
|
375
467
|
const u_vec = normalize_vec3(u_raw, [0, 1, 0]);
|
|
376
468
|
const v_vec = cross_3d(normal, u_vec);
|
|
377
|
-
return [u_vec, v_vec];
|
|
469
|
+
return [u_vec, v_vec]; // u, v basis vectors
|
|
470
|
+
}
|
|
471
|
+
// Check whether N 3D points all lie on the same plane within tolerance.
|
|
472
|
+
// Fewer than 3 points are trivially coplanar.
|
|
473
|
+
// Uses cross product to find a plane normal from non-collinear edges,
|
|
474
|
+
// then checks all remaining points have zero distance to that plane.
|
|
475
|
+
export function are_coplanar(points, tolerance = 1e-6) {
|
|
476
|
+
if (points.length < 3)
|
|
477
|
+
return true;
|
|
478
|
+
const origin = points[0];
|
|
479
|
+
// Find first pair of edges from origin that are not collinear
|
|
480
|
+
let normal = null;
|
|
481
|
+
for (let idx = 1; idx < points.length - 1; idx++) {
|
|
482
|
+
const edge_a = [
|
|
483
|
+
points[idx][0] - origin[0],
|
|
484
|
+
points[idx][1] - origin[1],
|
|
485
|
+
points[idx][2] - origin[2],
|
|
486
|
+
];
|
|
487
|
+
for (let jdx = idx + 1; jdx < points.length; jdx++) {
|
|
488
|
+
const edge_b = [
|
|
489
|
+
points[jdx][0] - origin[0],
|
|
490
|
+
points[jdx][1] - origin[1],
|
|
491
|
+
points[jdx][2] - origin[2],
|
|
492
|
+
];
|
|
493
|
+
const cross = cross_3d(edge_a, edge_b);
|
|
494
|
+
const len = Math.hypot(cross[0], cross[1], cross[2]);
|
|
495
|
+
if (len > tolerance) {
|
|
496
|
+
normal = [cross[0] / len, cross[1] / len, cross[2] / len];
|
|
497
|
+
break;
|
|
498
|
+
}
|
|
499
|
+
}
|
|
500
|
+
if (normal)
|
|
501
|
+
break;
|
|
502
|
+
}
|
|
503
|
+
// All edges are collinear -> all points lie on a line -> coplanar
|
|
504
|
+
if (!normal)
|
|
505
|
+
return true;
|
|
506
|
+
const plane_d = dot(normal, origin);
|
|
507
|
+
for (let idx = 1; idx < points.length; idx++) {
|
|
508
|
+
const dist = Math.abs(dot(normal, points[idx]) - plane_d);
|
|
509
|
+
if (dist > tolerance)
|
|
510
|
+
return false;
|
|
511
|
+
}
|
|
512
|
+
return true;
|
|
513
|
+
}
|
|
514
|
+
// Merge coplanar adjacent triangles in a flat non-indexed position array.
|
|
515
|
+
// Takes 9 floats per triangle (3 vertices x 3 coords), groups adjacent coplanar
|
|
516
|
+
// triangles via union-find, then re-triangulates each group with fan triangulation
|
|
517
|
+
// to eliminate internal diagonal edges.
|
|
518
|
+
export function merge_coplanar_triangles(positions, tolerance = 1e-4) {
|
|
519
|
+
const n_triangles = Math.floor(positions.length / 9);
|
|
520
|
+
if (n_triangles === 0)
|
|
521
|
+
return new Float32Array(positions);
|
|
522
|
+
const tri_planes = [];
|
|
523
|
+
for (let tri_idx = 0; tri_idx < n_triangles; tri_idx++) {
|
|
524
|
+
const base = tri_idx * 9;
|
|
525
|
+
const va = [positions[base], positions[base + 1], positions[base + 2]];
|
|
526
|
+
const vb = [positions[base + 3], positions[base + 4], positions[base + 5]];
|
|
527
|
+
const vc = [positions[base + 6], positions[base + 7], positions[base + 8]];
|
|
528
|
+
const edge_ab = [vb[0] - va[0], vb[1] - va[1], vb[2] - va[2]];
|
|
529
|
+
const edge_ac = [vc[0] - va[0], vc[1] - va[1], vc[2] - va[2]];
|
|
530
|
+
const raw_normal = cross_3d(edge_ab, edge_ac);
|
|
531
|
+
const len = Math.hypot(raw_normal[0], raw_normal[1], raw_normal[2]);
|
|
532
|
+
if (len < tolerance) {
|
|
533
|
+
tri_planes.push({
|
|
534
|
+
verts: [va, vb, vc],
|
|
535
|
+
normal: [0, 0, 0],
|
|
536
|
+
plane_d: 0,
|
|
537
|
+
degenerate: true,
|
|
538
|
+
});
|
|
539
|
+
continue;
|
|
540
|
+
}
|
|
541
|
+
// Normalize and canonicalize: first non-zero component must be positive
|
|
542
|
+
let normal = [raw_normal[0] / len, raw_normal[1] / len, raw_normal[2] / len];
|
|
543
|
+
const CANON_EPS = 1e-12;
|
|
544
|
+
const first_nonzero = Math.abs(normal[0]) > CANON_EPS
|
|
545
|
+
? normal[0]
|
|
546
|
+
: Math.abs(normal[1]) > CANON_EPS
|
|
547
|
+
? normal[1]
|
|
548
|
+
: normal[2];
|
|
549
|
+
if (first_nonzero < 0)
|
|
550
|
+
normal = [-normal[0], -normal[1], -normal[2]];
|
|
551
|
+
const plane_d = dot(normal, va);
|
|
552
|
+
tri_planes.push({ verts: [va, vb, vc], normal, plane_d, degenerate: false });
|
|
553
|
+
}
|
|
554
|
+
// === Step 2: Build adjacency via edge hash map ===
|
|
555
|
+
// Quantize vertex to integer grid for hashing (only used for equality, not coords)
|
|
556
|
+
const vert_key = (v) => `${Math.round(v[0] / tolerance)},${Math.round(v[1] / tolerance)},${Math.round(v[2] / tolerance)}`;
|
|
557
|
+
const edge_key = (va, vb) => {
|
|
558
|
+
const ka = vert_key(va);
|
|
559
|
+
const kb = vert_key(vb);
|
|
560
|
+
return ka < kb ? `${ka}|${kb}` : `${kb}|${ka}`;
|
|
561
|
+
};
|
|
562
|
+
// Map edge -> list of triangle indices sharing that edge
|
|
563
|
+
const edge_to_tris = new Map();
|
|
564
|
+
for (let tri_idx = 0; tri_idx < n_triangles; tri_idx++) {
|
|
565
|
+
const { verts, degenerate } = tri_planes[tri_idx];
|
|
566
|
+
if (degenerate)
|
|
567
|
+
continue;
|
|
568
|
+
const edges = [
|
|
569
|
+
edge_key(verts[0], verts[1]),
|
|
570
|
+
edge_key(verts[1], verts[2]),
|
|
571
|
+
edge_key(verts[0], verts[2]),
|
|
572
|
+
];
|
|
573
|
+
for (const ek of edges) {
|
|
574
|
+
const existing = edge_to_tris.get(ek);
|
|
575
|
+
if (existing)
|
|
576
|
+
existing.push(tri_idx);
|
|
577
|
+
else
|
|
578
|
+
edge_to_tris.set(ek, [tri_idx]);
|
|
579
|
+
}
|
|
580
|
+
}
|
|
581
|
+
// === Step 3: Union-Find grouping of coplanar adjacent triangles ===
|
|
582
|
+
const parent = new Int32Array(n_triangles);
|
|
583
|
+
const rank = new Int32Array(n_triangles);
|
|
584
|
+
for (let idx = 0; idx < n_triangles; idx++)
|
|
585
|
+
parent[idx] = idx;
|
|
586
|
+
const find = (x) => {
|
|
587
|
+
while (parent[x] !== x) {
|
|
588
|
+
parent[x] = parent[parent[x]]; // path compression
|
|
589
|
+
x = parent[x];
|
|
590
|
+
}
|
|
591
|
+
return x;
|
|
592
|
+
};
|
|
593
|
+
const union = (a, b) => {
|
|
594
|
+
const ra = find(a), rb = find(b);
|
|
595
|
+
if (ra === rb)
|
|
596
|
+
return;
|
|
597
|
+
if (rank[ra] < rank[rb])
|
|
598
|
+
parent[ra] = rb;
|
|
599
|
+
else if (rank[ra] > rank[rb])
|
|
600
|
+
parent[rb] = ra;
|
|
601
|
+
else {
|
|
602
|
+
parent[rb] = ra;
|
|
603
|
+
rank[ra]++;
|
|
604
|
+
}
|
|
605
|
+
};
|
|
606
|
+
for (const tri_list of edge_to_tris.values()) {
|
|
607
|
+
if (tri_list.length !== 2)
|
|
608
|
+
continue;
|
|
609
|
+
const [idx_a, idx_b] = tri_list;
|
|
610
|
+
const pa = tri_planes[idx_a];
|
|
611
|
+
const pb = tri_planes[idx_b];
|
|
612
|
+
if (pa.degenerate || pb.degenerate)
|
|
613
|
+
continue;
|
|
614
|
+
// Check coplanarity: same canonical normal direction AND same plane distance
|
|
615
|
+
const normal_dot = pa.normal[0] * pb.normal[0] + pa.normal[1] * pb.normal[1] + pa.normal[2] * pb.normal[2];
|
|
616
|
+
if (Math.abs(normal_dot) < 1 - tolerance)
|
|
617
|
+
continue;
|
|
618
|
+
if (Math.abs(pa.plane_d - pb.plane_d) > tolerance)
|
|
619
|
+
continue;
|
|
620
|
+
union(idx_a, idx_b);
|
|
621
|
+
}
|
|
622
|
+
// === Step 4: Collect groups ===
|
|
623
|
+
const groups = new Map();
|
|
624
|
+
for (let idx = 0; idx < n_triangles; idx++) {
|
|
625
|
+
const root = find(idx);
|
|
626
|
+
const group = groups.get(root);
|
|
627
|
+
if (group)
|
|
628
|
+
group.push(idx);
|
|
629
|
+
else
|
|
630
|
+
groups.set(root, [idx]);
|
|
631
|
+
}
|
|
632
|
+
// === Step 5: Merge each group and re-triangulate ===
|
|
633
|
+
const output = [];
|
|
634
|
+
// Push a triangle's 3 vertices (9 floats) to the output
|
|
635
|
+
const emit_tri = (va, vb, vc) => {
|
|
636
|
+
output.push(va[0], va[1], va[2], vb[0], vb[1], vb[2], vc[0], vc[1], vc[2]);
|
|
637
|
+
};
|
|
638
|
+
const emit_original = (members) => {
|
|
639
|
+
for (const tri_idx of members) {
|
|
640
|
+
const { verts } = tri_planes[tri_idx];
|
|
641
|
+
emit_tri(verts[0], verts[1], verts[2]);
|
|
642
|
+
}
|
|
643
|
+
};
|
|
644
|
+
for (const members of groups.values()) {
|
|
645
|
+
if (members.length === 1) {
|
|
646
|
+
emit_original(members);
|
|
647
|
+
continue;
|
|
648
|
+
}
|
|
649
|
+
const { normal } = tri_planes[members[0]];
|
|
650
|
+
// Collect all unique vertices from the group
|
|
651
|
+
const seen_keys = new Map();
|
|
652
|
+
for (const tri_idx of members) {
|
|
653
|
+
for (const vert of tri_planes[tri_idx].verts) {
|
|
654
|
+
const key = vert_key(vert);
|
|
655
|
+
if (!seen_keys.has(key))
|
|
656
|
+
seen_keys.set(key, vert);
|
|
657
|
+
}
|
|
658
|
+
}
|
|
659
|
+
const unique_verts = [...seen_keys.values()];
|
|
660
|
+
if (unique_verts.length < 3) {
|
|
661
|
+
emit_original(members);
|
|
662
|
+
continue;
|
|
663
|
+
}
|
|
664
|
+
// Project to 2D using in-plane basis
|
|
665
|
+
const [u_vec, v_vec] = compute_in_plane_basis(normal);
|
|
666
|
+
const pts_2d = unique_verts.map((vertex) => [dot(u_vec, vertex), dot(v_vec, vertex)]);
|
|
667
|
+
const hull = convex_hull_2d(pts_2d);
|
|
668
|
+
if (hull.length < 3) {
|
|
669
|
+
emit_original(members);
|
|
670
|
+
continue;
|
|
671
|
+
}
|
|
672
|
+
// Map 2D hull vertices back to nearest 3D vertex
|
|
673
|
+
const hull_3d = hull.map((pt) => {
|
|
674
|
+
let best_dist = Infinity;
|
|
675
|
+
let best_idx = 0;
|
|
676
|
+
for (let idx = 0; idx < pts_2d.length; idx++) {
|
|
677
|
+
const du = pts_2d[idx][0] - pt[0];
|
|
678
|
+
const dv = pts_2d[idx][1] - pt[1];
|
|
679
|
+
const dist = du * du + dv * dv;
|
|
680
|
+
if (dist < best_dist) {
|
|
681
|
+
best_dist = dist;
|
|
682
|
+
best_idx = idx;
|
|
683
|
+
}
|
|
684
|
+
}
|
|
685
|
+
return unique_verts[best_idx];
|
|
686
|
+
});
|
|
687
|
+
// Fan-triangulate from hull vertex 0
|
|
688
|
+
for (let idx = 1; idx < hull_3d.length - 1; idx++) {
|
|
689
|
+
emit_tri(hull_3d[0], hull_3d[idx], hull_3d[idx + 1]);
|
|
690
|
+
}
|
|
691
|
+
}
|
|
692
|
+
return new Float32Array(output);
|
|
378
693
|
}
|
|
379
694
|
// Compute axis-aligned bounding box of Vec3 vertices
|
|
380
695
|
export function compute_bounding_box(vertices) {
|
|
@@ -418,7 +733,7 @@ export function point_in_polygon(point_x, point_y, vertices) {
|
|
|
418
733
|
const [x_i, y_i] = vertices[idx];
|
|
419
734
|
const [x_j, y_j] = vertices[prev_idx];
|
|
420
735
|
// Check if horizontal ray from point crosses this edge
|
|
421
|
-
if (y_i !== y_j &&
|
|
736
|
+
if (y_i !== y_j && y_i > point_y !== y_j > point_y) {
|
|
422
737
|
const x_intersect = ((x_j - x_i) * (point_y - y_i)) / (y_j - y_i) + x_i;
|
|
423
738
|
if (point_x < x_intersect)
|
|
424
739
|
inside = !inside;
|
|
@@ -477,3 +792,105 @@ export function polygon_centroid(vertices) {
|
|
|
477
792
|
const factor = 1 / (6 * signed_area);
|
|
478
793
|
return [cx * factor, cy * factor];
|
|
479
794
|
}
|
|
795
|
+
// Solve linear system Ax = b via LU decomposition with partial pivoting.
|
|
796
|
+
// Returns null if the system is singular (no unique solution).
|
|
797
|
+
// Fast-paths for 2x2 (Cramer's rule) and 3x3 (matrix inverse).
|
|
798
|
+
export function solve_linear_system(A, // NxN coefficient matrix
|
|
799
|
+
b) {
|
|
800
|
+
const n = A.length;
|
|
801
|
+
if (n === 0 || b.length !== n || !A.every((row) => row.length === n))
|
|
802
|
+
return null;
|
|
803
|
+
// 2x2 fast path via Cramer's rule
|
|
804
|
+
if (n === 2) {
|
|
805
|
+
const det = A[0][0] * A[1][1] - A[0][1] * A[1][0];
|
|
806
|
+
if (Math.abs(det) < EPS)
|
|
807
|
+
return null;
|
|
808
|
+
return [(b[0] * A[1][1] - b[1] * A[0][1]) / det, (A[0][0] * b[1] - A[1][0] * b[0]) / det];
|
|
809
|
+
}
|
|
810
|
+
// 3x3 fast path via matrix inverse
|
|
811
|
+
if (n === 3) {
|
|
812
|
+
const det = det_3x3(A);
|
|
813
|
+
if (Math.abs(det) < EPS)
|
|
814
|
+
return null;
|
|
815
|
+
const inv = matrix_inverse_3x3(A);
|
|
816
|
+
return mat3x3_vec3_multiply(inv, b);
|
|
817
|
+
}
|
|
818
|
+
// General NxN: LU decomposition with partial pivoting + forward/back substitution
|
|
819
|
+
const lu = A.map((row) => [...row]);
|
|
820
|
+
const perm = Array.from({ length: n }, (_, idx) => idx);
|
|
821
|
+
for (let col = 0; col < n; col++) {
|
|
822
|
+
// Find pivot
|
|
823
|
+
let [max_row, max_val] = [col, Math.abs(lu[col][col])];
|
|
824
|
+
for (let row = col + 1; row < n; row++) {
|
|
825
|
+
const val = Math.abs(lu[row][col]);
|
|
826
|
+
if (val > max_val)
|
|
827
|
+
[max_val, max_row] = [val, row];
|
|
828
|
+
}
|
|
829
|
+
if (max_val < EPS)
|
|
830
|
+
return null; // singular
|
|
831
|
+
// Swap rows
|
|
832
|
+
if (max_row !== col) {
|
|
833
|
+
;
|
|
834
|
+
[lu[col], lu[max_row]] = [lu[max_row], lu[col]];
|
|
835
|
+
[perm[col], perm[max_row]] = [perm[max_row], perm[col]];
|
|
836
|
+
}
|
|
837
|
+
// Eliminate below pivot
|
|
838
|
+
const pivot = lu[col][col];
|
|
839
|
+
for (let row = col + 1; row < n; row++) {
|
|
840
|
+
const factor = lu[row][col] / pivot;
|
|
841
|
+
lu[row][col] = factor; // store L factor in lower triangle
|
|
842
|
+
for (let k = col + 1; k < n; k++) {
|
|
843
|
+
lu[row][k] -= factor * lu[col][k];
|
|
844
|
+
}
|
|
845
|
+
}
|
|
846
|
+
}
|
|
847
|
+
// Apply permutation to b
|
|
848
|
+
const pb = perm.map((idx) => b[idx]);
|
|
849
|
+
// Forward substitution (Ly = Pb)
|
|
850
|
+
for (let row = 1; row < n; row++) {
|
|
851
|
+
for (let col = 0; col < row; col++) {
|
|
852
|
+
pb[row] -= lu[row][col] * pb[col];
|
|
853
|
+
}
|
|
854
|
+
}
|
|
855
|
+
// Back substitution (Ux = y)
|
|
856
|
+
const x = Array.from({ length: n }).fill(0);
|
|
857
|
+
for (let row = n - 1; row >= 0; row--) {
|
|
858
|
+
let sum = pb[row];
|
|
859
|
+
for (let col = row + 1; col < n; col++) {
|
|
860
|
+
sum -= lu[row][col] * x[col];
|
|
861
|
+
}
|
|
862
|
+
x[row] = sum / lu[row][row];
|
|
863
|
+
}
|
|
864
|
+
return x;
|
|
865
|
+
}
|
|
866
|
+
// Full 2D convex hull via Andrew's monotone chain algorithm.
|
|
867
|
+
// Returns vertices in counter-clockwise order.
|
|
868
|
+
export function convex_hull_2d(points) {
|
|
869
|
+
if (points.length < 3)
|
|
870
|
+
return [...points];
|
|
871
|
+
const sorted = points.toSorted((a, b) => a[0] - b[0] || a[1] - b[1]);
|
|
872
|
+
const cross = (o, a, b) => (a[0] - o[0]) * (b[1] - o[1]) - (a[1] - o[1]) * (b[0] - o[0]);
|
|
873
|
+
// Lower hull
|
|
874
|
+
const lower = [];
|
|
875
|
+
for (const pt of sorted) {
|
|
876
|
+
while (lower.length >= 2 &&
|
|
877
|
+
cross(lower[lower.length - 2], lower[lower.length - 1], pt) <= 0) {
|
|
878
|
+
lower.pop();
|
|
879
|
+
}
|
|
880
|
+
lower.push(pt);
|
|
881
|
+
}
|
|
882
|
+
// Upper hull
|
|
883
|
+
const upper = [];
|
|
884
|
+
for (let idx = sorted.length - 1; idx >= 0; idx--) {
|
|
885
|
+
const pt = sorted[idx];
|
|
886
|
+
while (upper.length >= 2 &&
|
|
887
|
+
cross(upper[upper.length - 2], upper[upper.length - 1], pt) <= 0) {
|
|
888
|
+
upper.pop();
|
|
889
|
+
}
|
|
890
|
+
upper.push(pt);
|
|
891
|
+
}
|
|
892
|
+
// Remove last point of each half (it's the first point of the other)
|
|
893
|
+
lower.pop();
|
|
894
|
+
upper.pop();
|
|
895
|
+
return [...lower, ...upper];
|
|
896
|
+
}
|