react-cheminfo 0.11.0 → 0.13.0

package/lib/molecule3d/ui/Molecule3DToolbar.js

@@ -0,0 +1,57 @@
+import { jsx as _jsx, jsxs as _jsxs } from "react/jsx-runtime";
+/**
+ * The toolbars floating over the molecule canvas: the view — reset, spin,
+ * surface, and the options, export and help popovers — in one vertical
+ * react-science `Toolbar`, and the measuring tools with their own clear button
+ * in a second one under it.
+ */
+import { Card } from '@blueprintjs/core';
+import { Toolbar } from 'react-science/ui';
+import { MEASUREMENT_ATOM_COUNTS, MEASUREMENT_KINDS, MEASUREMENT_LABELS, } from "../core/measurement.js";
+import { Molecule3DHelp } from "./Molecule3DHelp.js";
+import { ClearMeasurementsIcon, MeasureIcon, SurfaceIcon, } from "./molecule3dIcons.js";
+/**
+ * The two toolbars; either is left out when none of its tools is on.
+ * @param props - See {@link Molecule3DToolbarProps}.
+ * @returns The toolbars, stacked.
+ */
+export function Molecule3DToolbar(props) {
+    const { tools, measureKind, onMeasureKindChange, measurementCount, onClearMeasurements, spinning, onSpinningChange, showSurface, onShowSurfaceChange, onResetView, options, exportPanel, } = props;
+    const hasView = tools.spin ||
+        tools.surface ||
+        tools.reset ||
+        tools.options ||
+        tools.export ||
+        tools.help;
+    return (_jsxs("div", { style: COLUMN_STYLE, children: [hasView && (_jsx(Card, { elevation: 1, style: CARD_STYLE, children: _jsxs(Toolbar, { vertical: true, "aria-label": "View", children: [tools.reset && (_jsx(Toolbar.Item, { icon: "zoom-to-fit", "aria-label": "Reset view", tooltip: "Reset view", tooltipProps: TOOLTIP_PROPS, onClick: onResetView })), tools.spin && (_jsx(Toolbar.Item, { icon: "refresh", active: spinning, "aria-label": "Spin", tooltip: "Spin", tooltipProps: TOOLTIP_PROPS, onClick: () => {
+                                onSpinningChange(!spinning);
+                            } })), tools.surface && (_jsx(Toolbar.Item, { icon: _jsx(SurfaceIcon, {}), active: showSurface, "aria-label": "Surface", tooltip: "Molecular surface", tooltipProps: TOOLTIP_PROPS, onClick: () => {
+                                onShowSurfaceChange(!showSurface);
+                            } })), tools.options && (_jsx(Toolbar.PopoverItem, { placement: "right-start", content: options, itemProps: {
+                                icon: 'cog',
+                                'aria-label': 'Display options',
+                                tooltip: 'Display options',
+                                tooltipProps: TOOLTIP_PROPS,
+                            } })), tools.export && (_jsx(Toolbar.PopoverItem, { placement: "right-start", content: exportPanel, itemProps: {
+                                icon: 'download',
+                                'aria-label': 'Export image',
+                                tooltip: 'Export image',
+                                tooltipProps: TOOLTIP_PROPS,
+                            } })), tools.help && (_jsx(Toolbar.PopoverItem, { placement: "right-start", content: _jsx(Molecule3DHelp, {}), itemProps: {
+                                icon: 'help',
+                                'aria-label': 'Mouse and keyboard',
+                                tooltip: 'Mouse and keyboard',
+                                tooltipProps: TOOLTIP_PROPS,
+                            } }))] }) })), tools.measure && (_jsx(Card, { elevation: 1, style: CARD_STYLE, children: _jsxs(Toolbar, { vertical: true, "aria-label": "Measure", children: [MEASUREMENT_KINDS.map((kind) => (_jsx(Toolbar.Item, { icon: _jsx(MeasureIcon, { kind: kind }), active: measureKind === kind, "aria-label": MEASUREMENT_LABELS[kind], tooltip: `${MEASUREMENT_LABELS[kind]}: click ${MEASUREMENT_ATOM_COUNTS[kind]} atoms`, tooltipProps: TOOLTIP_PROPS, onClick: () => {
+                                onMeasureKindChange(measureKind === kind ? null : kind);
+                            } }, kind))), _jsx(Toolbar.Item, { icon: _jsx(ClearMeasurementsIcon, {}), disabled: measurementCount === 0, "aria-label": "Remove all measurements", tooltip: "Remove all measurements", tooltipProps: TOOLTIP_PROPS, onClick: onClearMeasurements })] }) }))] }));
+}
+const TOOLTIP_PROPS = { placement: 'right' };
+const COLUMN_STYLE = {
+    display: 'flex',
+    flexDirection: 'column',
+    gap: 6,
+    pointerEvents: 'auto',
+};
+const CARD_STYLE = { padding: 0 };
+//# sourceMappingURL=Molecule3DToolbar.js.map

package/lib/molecule3d/ui/Molecule3DToolbar.js.map

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package/lib/molecule3d/ui/MoleculeCanvas3D.d.ts

@@ -0,0 +1,20 @@
+/**
+ * The molstar canvas of `MoleculeViewer3D`, with its toolbars over it.
+ *
+ * Reached through `React.lazy`, so a page that never shows a molecule never
+ * downloads molstar.
+ */
+import type { ReactElement } from 'react';
+import type { MoleculeViewer3DProps } from './moleculeViewer3DProps.ts';
+/** Props of {@link MoleculeCanvas3D}. */
+export interface MoleculeCanvas3DProps extends Omit<MoleculeViewer3DProps, 'fallback' | 'renderUnsupported'> {
+    /** Called with a drawing failure, and with `null` once a draw succeeds. */
+    onFailureChange: (message: string | null) => void;
+}
+/**
+ * Mount one molstar canvas and keep it showing what the props describe.
+ * @param props - See {@link MoleculeCanvas3DProps}.
+ * @returns The canvas with its toolbars.
+ */
+export declare function MoleculeCanvas3D(props: MoleculeCanvas3DProps): ReactElement;
+//# sourceMappingURL=MoleculeCanvas3D.d.ts.map

package/lib/molecule3d/ui/MoleculeCanvas3D.d.ts.map

@@ -0,0 +1 @@
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package/lib/molecule3d/ui/MoleculeCanvas3D.js

@@ -0,0 +1,132 @@
+import { jsx as _jsx, jsxs as _jsxs } from "react/jsx-runtime";
+import { useCallback, useEffect, useRef, useState } from 'react';
+import { normalizeMolecule3DSettings, resolveMolecule3DTools, } from "../core/settings.js";
+import { Molecule3DExport } from "./Molecule3DExport.js";
+import { Molecule3DOptions } from "./Molecule3DOptions.js";
+import { Molecule3DToolbar } from "./Molecule3DToolbar.js";
+import { DEFAULT_SPIN_SPEED } from "./camera.js";
+import { drawScene } from "./drawScene.js";
+import { useControlledState } from "./useControlledState.js";
+import { useImageExport } from "./useImageExport.js";
+import { usePolarSurfaceArea } from "./usePolarSurfaceArea.js";
+import { createMolecule3DViewer } from "./viewer.js";
+/**
+ * Mount one molstar canvas and keep it showing what the props describe.
+ * @param props - See {@link MoleculeCanvas3DProps}.
+ * @returns The canvas with its toolbars.
+ */
+export function MoleculeCanvas3D(props) {
+    const { molfile, tools: toolsProp, settings: settingsProp, defaultSettings, onSettingsChange, spinning: spinningProp, defaultSpinning = false, onSpinningChange, spinSpeed = DEFAULT_SPIN_SPEED, measurements: measurementsProp, onMeasurementsChange, fileName = 'molecule', background, minHeight = 320, onFailureChange, } = props;
+    const tools = resolveMolecule3DTools(toolsProp);
+    const [settings, setSettings] = useControlledState(settingsProp, () => normalizeMolecule3DSettings(defaultSettings), onSettingsChange);
+    const [spinning, setSpinning] = useControlledState(spinningProp, defaultSpinning, onSpinningChange);
+    const [measurements, setMeasurements] = useControlledState(measurementsProp, NO_MEASUREMENTS, onMeasurementsChange);
+    const [measureKind, setMeasureKind] = useState(null);
+    const polarSurfaceArea = usePolarSurfaceArea(molfile, settings.surfaceColoring === 'polarity');
+    // A callback ref: the element arriving is what creates the viewer, and every
+    // effect keyed on it runs again, in order, after the viewer exists.
+    const [container, setContainer] = useState(null);
+    const viewerRef = useRef(null);
+    const framedRef = useRef(null);
+    // The viewer is created once, so what its callbacks read is kept fresh here.
+    const latest = useRef({
+        measurements,
+        setMeasurements,
+        onFailureChange,
+        background,
+    });
+    useEffect(() => {
+        latest.current = {
+            measurements,
+            setMeasurements,
+            onFailureChange,
+            background,
+        };
+    });
+    useEffect(() => {
+        if (container === null)
+            return;
+        const viewer = createMolecule3DViewer(container, {
+            background: latest.current.background,
+            onMeasure: (measurement) => {
+                const current = latest.current;
+                current.setMeasurements([...current.measurements, measurement]);
+            },
+        });
+        viewerRef.current = viewer;
+        const observer = new ResizeObserver(() => {
+            viewer.handleResize();
+        });
+        observer.observe(container);
+        return () => {
+            observer.disconnect();
+            viewerRef.current = null;
+            viewer.dispose();
+        };
+    }, [container]);
+    // One animation frame of coalescing, so dragging a slider costs one rebuild.
+    useEffect(() => {
+        const viewer = viewerRef.current;
+        if (container === null || viewer === null)
+            return;
+        let cancelled = false;
+        const frame = requestAnimationFrame(() => {
+            // Framed on a new molecule or a new viewer, never on a restyle: a slider
+            // that snapped the camera back would undo the reader's orientation.
+            const framed = framedRef.current;
+            const frameCamera = molfile !== null &&
+                (framed?.molfile !== molfile || framed.viewer !== viewer);
+            framedRef.current = molfile === null ? null : { molfile, viewer };
+            void drawScene(viewer, molfile, settings, measurements, frameCamera)
+                .then(() => {
+                if (!cancelled)
+                    latest.current.onFailureChange(null);
+            })
+                .catch((error) => {
+                if (cancelled)
+                    return;
+                latest.current.onFailureChange(error instanceof Error ? error.message : String(error));
+            });
+        });
+        return () => {
+            cancelled = true;
+            cancelAnimationFrame(frame);
+        };
+    }, [container, molfile, settings, measurements]);
+    useEffect(() => {
+        void viewerRef.current?.setSpin(spinning, spinSpeed);
+    }, [container, spinning, spinSpeed]);
+    useEffect(() => {
+        void viewerRef.current?.setMeasureKind(measureKind);
+    }, [container, measureKind]);
+    const resetView = useCallback(() => {
+        void viewerRef.current?.resetCamera();
+    }, []);
+    const { canvasSize, exportImage } = useImageExport(container, viewerRef, fileName);
+    return (_jsxs("div", { style: { ...STAGE_STYLE, minHeight }, children: [_jsx("div", { ref: setContainer, style: CANVAS_STYLE, "data-testid": "molecule3d" }), molfile !== null && (_jsx("div", { style: OVERLAY_STYLE, children: _jsx(Molecule3DToolbar, { tools: tools, measureKind: measureKind, onMeasureKindChange: setMeasureKind, measurementCount: measurements.length, onClearMeasurements: () => {
+                        setMeasurements(NO_MEASUREMENTS);
+                    }, spinning: spinning, onSpinningChange: setSpinning, showSurface: settings.showSurface, onShowSurfaceChange: (showSurface) => {
+                        setSettings({ ...settings, showSurface });
+                    }, onResetView: resetView, options: _jsx(Molecule3DOptions, { settings: settings, onChange: setSettings, polarSurfaceArea: polarSurfaceArea }), exportPanel: _jsx(Molecule3DExport, { getSize: canvasSize, onExport: exportImage }) }) }))] }));
+}
+const NO_MEASUREMENTS = [];
+const STAGE_STYLE = {
+    position: 'relative',
+    flex: '1 0 auto',
+    width: '100%',
+    borderRadius: 3,
+    overflow: 'hidden',
+};
+/** molstar inserts its canvas here, which therefore has a size of its own. */
+const CANVAS_STYLE = { position: 'absolute', inset: 0 };
+const OVERLAY_STYLE = {
+    position: 'absolute',
+    top: 8,
+    left: 8,
+    zIndex: 2,
+    display: 'flex',
+    alignItems: 'flex-start',
+    gap: 8,
+    pointerEvents: 'none',
+};
+//# sourceMappingURL=MoleculeCanvas3D.js.map

package/lib/molecule3d/ui/MoleculeCanvas3D.js.map

@@ -0,0 +1 @@
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package/lib/molecule3d/ui/MoleculeViewer3D.d.ts

@@ -0,0 +1,26 @@
+/**
+ * A molecule in three dimensions, with a toolbar to measure it, turn it, wrap
+ * it in its surface and restyle it — and what to say when there cannot be one.
+ *
+ * The WebGL probe runs before molstar is touched, so a machine without WebGL
+ * gets an explanation instead of a blank rectangle, and the canvas sits behind
+ * `React.lazy`, so a page that never reaches it never downloads molstar.
+ *
+ * ```tsx
+ * import { MoleculeViewer3D } from 'react-cheminfo/molecule3d';
+ *
+ * <MoleculeViewer3D
+ *   molfile={{ format: 'mol', data: molfile }}
+ *   tools={{ measure: false }}
+ * />;
+ * ```
+ */
+import type { ReactElement } from 'react';
+import type { MoleculeViewer3DProps } from './moleculeViewer3DProps.ts';
+/**
+ * The 3D molecule viewer.
+ * @param props - See {@link MoleculeViewer3DProps}.
+ * @returns The viewer, or an explanation of why this machine cannot show one.
+ */
+export declare function MoleculeViewer3D(props: MoleculeViewer3DProps): ReactElement;
+//# sourceMappingURL=MoleculeViewer3D.d.ts.map

package/lib/molecule3d/ui/MoleculeViewer3D.d.ts.map

@@ -0,0 +1 @@
+{"version":3,"file":"MoleculeViewer3D.d.ts","sourceRoot":"","sources":["../../../src/molecule3d/ui/MoleculeViewer3D.tsx"],"names":[],"mappings":"AAAA;;;;;;;;;;;;;;;;GAgBG;AAGH,OAAO,KAAK,EAAiB,YAAY,EAAE,MAAM,OAAO,CAAC;AAOzD,OAAO,KAAK,EAAE,qBAAqB,EAAE,MAAM,4BAA4B,CAAC;AAOxE;;;;GAIG;AACH,wBAAgB,gBAAgB,CAAC,KAAK,EAAE,qBAAqB,GAAG,YAAY,CA6B3E"}

package/lib/molecule3d/ui/MoleculeViewer3D.js

@@ -0,0 +1,56 @@
+import { jsx as _jsx, jsxs as _jsxs } from "react/jsx-runtime";
+/**
+ * A molecule in three dimensions, with a toolbar to measure it, turn it, wrap
+ * it in its surface and restyle it — and what to say when there cannot be one.
+ *
+ * The WebGL probe runs before molstar is touched, so a machine without WebGL
+ * gets an explanation instead of a blank rectangle, and the canvas sits behind
+ * `React.lazy`, so a page that never reaches it never downloads molstar.
+ *
+ * ```tsx
+ * import { MoleculeViewer3D } from 'react-cheminfo/molecule3d';
+ *
+ * <MoleculeViewer3D
+ *   molfile={{ format: 'mol', data: molfile }}
+ *   tools={{ measure: false }}
+ * />;
+ * ```
+ */
+import { Callout } from '@blueprintjs/core';
+import { Suspense, lazy, useState } from 'react';
+// Deep import on purpose: `capability.ts` imports nothing, while the canvas
+// pulls molstar in — which is exactly what this probe exists to avoid.
+import { probeViewerCapability } from "../../orbital/ui/capability.js";
+const MoleculeCanvas3D = lazy(async () => {
+    const module = await import("./MoleculeCanvas3D.js");
+    return { default: module.MoleculeCanvas3D };
+});
+/**
+ * The 3D molecule viewer.
+ * @param props - See {@link MoleculeViewer3DProps}.
+ * @returns The viewer, or an explanation of why this machine cannot show one.
+ */
+export function MoleculeViewer3D(props) {
+    const { fallback = 'Loading the 3D viewer…', renderUnsupported, ...canvas } = props;
+    const [capability] = useState(probeViewerCapability);
+    const [failure, setFailure] = useState(null);
+    if (!capability.supported) {
+        return (_jsx(Callout, { intent: "warning", compact: true, children: renderUnsupported?.(capability) ?? capability.message }));
+    }
+    return (_jsxs("div", { style: ROOT_STYLE, children: [_jsx(Suspense, { fallback: _jsx("div", { style: NOTE_STYLE, children: fallback }), children: _jsx(MoleculeCanvas3D, { ...canvas, onFailureChange: setFailure }) }), failure !== null && (_jsx(Callout, { intent: "danger", compact: true, title: "The viewer could not draw this", children: failure }))] }));
+}
+const ROOT_STYLE = {
+    display: 'flex',
+    flexDirection: 'column',
+    gap: 6,
+    flex: '1 0 auto',
+    minWidth: 0,
+};
+const NOTE_STYLE = {
+    display: 'flex',
+    alignItems: 'center',
+    justifyContent: 'center',
+    minHeight: 320,
+    fontSize: 13,
+};
+//# sourceMappingURL=MoleculeViewer3D.js.map

package/lib/molecule3d/ui/MoleculeViewer3D.js.map

@@ -0,0 +1 @@
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package/lib/molecule3d/ui/camera.d.ts

@@ -0,0 +1,29 @@
+/**
+ * The two camera moves the molecule viewer needs: frame whatever is on screen,
+ * and the slow spin that makes a still picture of a 3D molecule readable.
+ */
+import type { PluginContext } from 'molstar/lib/mol-plugin/context.js';
+/** Transition length used when the caller does not pick one, milliseconds. */
+export declare const DEFAULT_CAMERA_DURATION = 250;
+/** Turn rate used when the caller does not pick one, in molstar's spin unit. */
+export declare const DEFAULT_SPIN_SPEED: number;
+/**
+ * Frame everything currently in the scene.
+ *
+ * The canvas refreshes its visible bounding sphere only when its render loop
+ * commits the scene, one frame after the state tree has resolved. Reading the
+ * sphere now would centre and clip on whatever was drawn before — atoms cut by
+ * the near plane — so the framing is computed when molstar resolves the reset,
+ * after that commit.
+ * @param plugin - The molstar context.
+ * @param durationMilliseconds - Transition length. Pass 0 for an instant jump.
+ */
+export declare function resetCamera(plugin: PluginContext, durationMilliseconds?: number): void;
+/**
+ * Turn the automatic spin on or off.
+ * @param plugin - The molstar context.
+ * @param spinning - Whether the scene should keep turning.
+ * @param speed - Turn rate, in molstar's own spin unit.
+ */
+export declare function setSpin(plugin: PluginContext, spinning: boolean, speed?: number): void;
+//# sourceMappingURL=camera.d.ts.map

package/lib/molecule3d/ui/camera.d.ts.map

@@ -0,0 +1 @@
+{"version":3,"file":"camera.d.ts","sourceRoot":"","sources":["../../../src/molecule3d/ui/camera.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAGH,OAAO,KAAK,EAAE,aAAa,EAAE,MAAM,mCAAmC,CAAC;AAEvE,8EAA8E;AAC9E,eAAO,MAAM,uBAAuB,MAAM,CAAC;AAE3C,gFAAgF;AAChF,eAAO,MAAM,kBAAkB,QAAQ,CAAC;AAkBxC;;;;;;;;;;GAUG;AACH,wBAAgB,WAAW,CACzB,MAAM,EAAE,aAAa,EACrB,oBAAoB,SAA0B,GAC7C,IAAI,CAWN;AAED;;;;;GAKG;AACH,wBAAgB,OAAO,CACrB,MAAM,EAAE,aAAa,EACrB,QAAQ,EAAE,OAAO,EACjB,KAAK,SAAqB,GACzB,IAAI,CAQN"}

package/lib/molecule3d/ui/camera.js

@@ -0,0 +1,58 @@
+/**
+ * The two camera moves the molecule viewer needs: frame whatever is on screen,
+ * and the slow spin that makes a still picture of a 3D molecule readable.
+ */
+import { Vec3 } from 'molstar/lib/mol-math/linear-algebra.js';
+/** Transition length used when the caller does not pick one, milliseconds. */
+export const DEFAULT_CAMERA_DURATION = 250;
+/** Turn rate used when the caller does not pick one, in molstar's spin unit. */
+export const DEFAULT_SPIN_SPEED = 1 / 3;
+/**
+ * Fraction of the bounding sphere kept as breathing room around the model.
+ *
+ * `camera.reset()` frames the scene with molstar's own margin, which suits a
+ * protein filling a wide viewport and leaves a small molecule a speck in the
+ * middle. Framing the visible bounding sphere directly is what makes a single
+ * ethanol legible.
+ */
+const FRAMING_MARGIN = 0.08;
+/** Axis the automatic spin turns about: screen up. */
+const SPIN_AXIS = Vec3.create(0, 1, 0);
+/** Smallest radius framed, in ångström, so a single atom is not a close-up. */
+const MIN_FRAMING_RADIUS = 0.5;
+/**
+ * Frame everything currently in the scene.
+ *
+ * The canvas refreshes its visible bounding sphere only when its render loop
+ * commits the scene, one frame after the state tree has resolved. Reading the
+ * sphere now would centre and clip on whatever was drawn before — atoms cut by
+ * the near plane — so the framing is computed when molstar resolves the reset,
+ * after that commit.
+ * @param plugin - The molstar context.
+ * @param durationMilliseconds - Transition length. Pass 0 for an instant jump.
+ */
+export function resetCamera(plugin, durationMilliseconds = DEFAULT_CAMERA_DURATION) {
+    plugin.canvas3d?.requestCameraReset({
+        durationMs: durationMilliseconds,
+        snapshot: (scene, camera) => {
+            const { center, radius } = scene.boundingSphereVisible;
+            return camera.getFocus(center, Math.max(radius * (1 + FRAMING_MARGIN), MIN_FRAMING_RADIUS));
+        },
+    });
+}
+/**
+ * Turn the automatic spin on or off.
+ * @param plugin - The molstar context.
+ * @param spinning - Whether the scene should keep turning.
+ * @param speed - Turn rate, in molstar's own spin unit.
+ */
+export function setSpin(plugin, spinning, speed = DEFAULT_SPIN_SPEED) {
+    plugin.canvas3d?.setProps({
+        trackball: {
+            animate: spinning
+                ? { name: 'spin', params: { speed, axis: SPIN_AXIS } }
+                : { name: 'off', params: {} },
+        },
+    });
+}
+//# sourceMappingURL=camera.js.map

package/lib/molecule3d/ui/camera.js.map

@@ -0,0 +1 @@
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package/lib/molecule3d/ui/drawScene.d.ts

@@ -0,0 +1,15 @@
+import type { Measurement } from '../core/measurement.ts';
+import type { Molecule3DFile, Molecule3DSettings } from '../core/settings.ts';
+import type { Molecule3DViewer } from './viewer.ts';
+/**
+ * Draw the scene. `showMolecule` empties it, so the surface and the
+ * measurements are added after the model, and the camera is framed last.
+ * @param viewer - The viewer holding the canvas.
+ * @param molfile - What to draw, or `null` to empty the scene.
+ * @param settings - How to draw it.
+ * @param measurements - What to draw over it.
+ * @param frameCamera - Whether to frame the camera once everything is there.
+ * @returns Nothing; resolves once the scene is complete.
+ */
+export declare function drawScene(viewer: Molecule3DViewer, molfile: Molecule3DFile | null, settings: Molecule3DSettings, measurements: readonly Measurement[], frameCamera: boolean): Promise<void>;
+//# sourceMappingURL=drawScene.d.ts.map

package/lib/molecule3d/ui/drawScene.d.ts.map

@@ -0,0 +1 @@
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package/lib/molecule3d/ui/drawScene.js

@@ -0,0 +1,34 @@
+import { normalizeMolecule3DSettings } from "../core/settings.js";
+/**
+ * Draw the scene. `showMolecule` empties it, so the surface and the
+ * measurements are added after the model, and the camera is framed last.
+ * @param viewer - The viewer holding the canvas.
+ * @param molfile - What to draw, or `null` to empty the scene.
+ * @param settings - How to draw it.
+ * @param measurements - What to draw over it.
+ * @param frameCamera - Whether to frame the camera once everything is there.
+ * @returns Nothing; resolves once the scene is complete.
+ */
+export async function drawScene(viewer, molfile, settings, measurements, frameCamera) {
+    if (molfile === null) {
+        await viewer.hideMolecule();
+        return;
+    }
+    const safe = normalizeMolecule3DSettings(settings);
+    await viewer.showMolecule(molfile, {
+        representation: safe.representation,
+        sizeFactor: safe.sizeFactor,
+    });
+    if (safe.showSurface) {
+        await viewer.showSurface({
+            alpha: safe.surfaceAlpha,
+            probeRadius: safe.probeRadius,
+            coloring: safe.surfaceColoring,
+            color: safe.surfaceColor,
+        });
+    }
+    await viewer.showMeasurements(measurements);
+    if (frameCamera)
+        await viewer.resetCamera();
+}
+//# sourceMappingURL=drawScene.js.map

package/lib/molecule3d/ui/drawScene.js.map

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package/lib/molecule3d/ui/exportMoleculeImage.d.ts

@@ -0,0 +1,21 @@
+import type { FigureFormat } from '../../download/core/downloadFigure.ts';
+import type { ImageSize } from '../core/exportImage.ts';
+import type { Molecule3DViewer } from './viewer.ts';
+/** What {@link exportMoleculeImage} writes. */
+export interface MoleculeImageRequest {
+    format: FigureFormat;
+    /** Multiple of the canvas on screen the picture is rendered at. */
+    scale: number;
+    /** Size of the canvas on screen, CSS pixels. */
+    size: ImageSize;
+    /** File name without its extension. */
+    fileName: string;
+}
+/**
+ * Render the scene and hand it to the browser as a file.
+ * @param viewer - The viewer holding the scene.
+ * @param request - See {@link MoleculeImageRequest}.
+ * @returns Nothing; resolves once the download has been started.
+ */
+export declare function exportMoleculeImage(viewer: Molecule3DViewer, request: MoleculeImageRequest): Promise<void>;
+//# sourceMappingURL=exportMoleculeImage.d.ts.map

package/lib/molecule3d/ui/exportMoleculeImage.d.ts.map

@@ -0,0 +1 @@
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package/lib/molecule3d/ui/exportMoleculeImage.js

@@ -0,0 +1,26 @@
+import { downloadBlob } from "../../download/core/downloadBlob.js";
+import { FIGURE_PNG_TYPE } from "../../download/core/figurePng.js";
+import { figurePixels } from "../../download/core/figureScale.js";
+import { FIGURE_SVG_TYPE } from "../../download/core/figureSvg.js";
+import { sanitizeFileName } from "../../download/core/sanitizeFileName.js";
+import { dataUriBytes, rasterSvgMarkup } from "../core/exportImage.js";
+/**
+ * Render the scene and hand it to the browser as a file.
+ * @param viewer - The viewer holding the scene.
+ * @param request - See {@link MoleculeImageRequest}.
+ * @returns Nothing; resolves once the download has been started.
+ */
+export async function exportMoleculeImage(viewer, request) {
+    const { format, scale, size, fileName } = request;
+    const pixels = figurePixels(size, scale);
+    const dataUri = await viewer.captureImage(pixels);
+    if (dataUri === undefined)
+        return;
+    const base = sanitizeFileName(fileName, 'molecule');
+    if (format === 'png') {
+        downloadBlob(new Blob([dataUriBytes(dataUri)], { type: FIGURE_PNG_TYPE }), `${base}.png`);
+        return;
+    }
+    downloadBlob(new Blob([rasterSvgMarkup(dataUri, pixels)], { type: FIGURE_SVG_TYPE }), `${base}.svg`);
+}
+//# sourceMappingURL=exportMoleculeImage.js.map

package/lib/molecule3d/ui/exportMoleculeImage.js.map

@@ -0,0 +1 @@
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package/lib/molecule3d/ui/index.d.ts

@@ -0,0 +1,11 @@
+/**
+ * What a site imports to show a molecule in 3D.
+ *
+ * **Nothing exported here may pull molstar in statically.** The canvas and the
+ * viewer class are deliberately absent: re-exporting either would defeat the
+ * `React.lazy` boundary inside `MoleculeViewer3D`. Type-only re-exports are
+ * erased and so are safe.
+ */
+export { MoleculeViewer3D } from './MoleculeViewer3D.tsx';
+export type { MoleculeViewer3DProps } from './moleculeViewer3DProps.ts';
+//# sourceMappingURL=index.d.ts.map

package/lib/molecule3d/ui/index.d.ts.map

@@ -0,0 +1 @@
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package/lib/molecule3d/ui/index.js

@@ -0,0 +1,10 @@
+/**
+ * What a site imports to show a molecule in 3D.
+ *
+ * **Nothing exported here may pull molstar in statically.** The canvas and the
+ * viewer class are deliberately absent: re-exporting either would defeat the
+ * `React.lazy` boundary inside `MoleculeViewer3D`. Type-only re-exports are
+ * erased and so are safe.
+ */
+export { MoleculeViewer3D } from "./MoleculeViewer3D.js";
+//# sourceMappingURL=index.js.map

package/lib/molecule3d/ui/index.js.map

@@ -0,0 +1 @@
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package/lib/molecule3d/ui/measurements.d.ts

@@ -0,0 +1,46 @@
+/**
+ * Distances, angles and dihedral angles over the displayed molecule.
+ *
+ * molstar ships the measuring itself — `managers.structure.measurement` draws
+ * the lines and labels — but its only way to pick the atoms is the panel of its
+ * own UI, which this component does not mount. That panel works from the
+ * selection history, and so does this module: while a tool is active the
+ * plugin is in selection mode, a click toggles one atom into the history
+ * instead of moving the camera, and once enough atoms are in it they become a
+ * measurement.
+ */
+import type { PluginContext } from 'molstar/lib/mol-plugin/context.js';
+import type { Measurement, MeasurementKind } from '../core/measurement.ts';
+/**
+ * Draw exactly `measurements` over the current molecule. An atom the structure
+ * does not have skips its measurement rather than failing the scene.
+ * @param plugin - The molstar context.
+ * @param measurements - Everything to show, replacing what is shown.
+ * @returns Nothing; resolves once every label is on screen.
+ */
+export declare function renderMeasurements(plugin: PluginContext, measurements: readonly Measurement[]): Promise<void>;
+/**
+ * Remove every measurement from the scene.
+ * @param plugin - The molstar context.
+ * @returns Nothing; resolves once the labels are gone.
+ */
+export declare function clearMeasurements(plugin: PluginContext): Promise<void>;
+/** Turns the clicks on atoms into measurements, while a tool is active. */
+export declare class MeasurementPicker {
+    #private;
+    /**
+     * Start listening to the selection history of `plugin`.
+     * @param plugin - The molstar context.
+     * @param onMeasure - Called with each measurement once its atoms are picked.
+     */
+    constructor(plugin: PluginContext, onMeasure: (measurement: Measurement) => void);
+    /**
+     * Choose what the next clicks measure. Atoms already picked are dropped.
+     * @param kind - The measurement to build, or `null` to give clicks back to
+     * the camera.
+     */
+    setKind(kind: MeasurementKind | null): void;
+    /** Stop listening to the plugin. */
+    dispose(): void;
+}
+//# sourceMappingURL=measurements.d.ts.map

package/lib/molecule3d/ui/measurements.d.ts.map

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