react-cheminfo 0.11.0 → 0.12.0

package/lib/molecule3d/ui/viewer.js

@@ -0,0 +1,203 @@
+/**
+ * Lifecycle of one molstar molecule viewer.
+ *
+ * `createMolecule3DViewer` is **synchronous** on purpose. React 19 runs an
+ * effect, its cleanup and the effect again on every mount in development, so an
+ * awaited constructor hands the cleanup nothing to dispose and leaks a WebGL
+ * context per mount. Returning the handle immediately means `dispose()` can
+ * always be called; the work is queued behind `ready`.
+ *
+ * molstar's own UI is not mounted: every control is the component's.
+ */
+import { PluginViewModel } from 'molstar/lib/extensions/plugin/view-model.js';
+// Lowercased on import: it is a factory, not a constructor.
+import { DefaultPluginSpec as defaultPluginSpec } from 'molstar/lib/mol-plugin/spec.js';
+import { Color } from 'molstar/lib/mol-util/color/color.js';
+import { DEFAULT_CAMERA_DURATION, DEFAULT_SPIN_SPEED, resetCamera, setSpin, } from "./camera.js";
+import { MeasurementPicker, clearMeasurements, renderMeasurements, } from "./measurements.js";
+import { clearMolecule, renderMolecule } from "./renderMolecule.js";
+import { clearSurface, renderSurface } from "./renderSurface.js";
+/**
+ * Create a viewer inside `container` and start initialising it.
+ * @param container - A positioned element; molstar inserts its canvas into it.
+ * @param options - See {@link Molecule3DViewerOptions}.
+ * @returns A handle that is safe to dispose immediately.
+ */
+export function createMolecule3DViewer(container, options = {}) {
+    return new Molecule3DViewer(container, options);
+}
+/**
+ * One molstar canvas, and every operation the component performs on it. Every
+ * method resolves to nothing once `dispose` has been called.
+ */
+export class Molecule3DViewer {
+    #model;
+    #picker;
+    #disposed = false;
+    /** Resolves once the canvas exists; every method awaits it internally. */
+    ready;
+    /**
+     * Mount the canvas and start initialising the plugin.
+     * @param container - A positioned element.
+     * @param options - See {@link Molecule3DViewerOptions}.
+     */
+    constructor(container, options = {}) {
+        const { background = '#ffffff', // tokens-ok: a WebGL clear colour
+        onMeasure = ignore, } = options;
+        const spec = defaultPluginSpec();
+        this.#model = new PluginViewModel({
+            spec: {
+                ...spec,
+                canvas3d: {
+                    ...spec.canvas3d,
+                    renderer: { backgroundColor: Color.fromHexStyle(background) },
+                    camera: { helper: { axes: { name: 'off', params: {} } } },
+                },
+            },
+        });
+        this.#model.mount(container);
+        this.ready = this.#model.initialized;
+        // Registered before any `#run`, so the picker exists by the time one runs.
+        this.ready.then(() => {
+            if (this.#disposed)
+                return;
+            this.#picker = new MeasurementPicker(this.#model.plugin, onMeasure);
+        }, ignore);
+    }
+    /**
+     * Replace the displayed molecule, clearing any surface and measurement.
+     * @param molfile - Molfile text plus format id.
+     * @param style - See {@link MoleculeStyle}.
+     * @returns Nothing; resolves once the model is on screen.
+     * @throws {Error} When the file parses to zero atoms.
+     */
+    showMolecule(molfile, style) {
+        return this.#run(async (plugin) => {
+            await clearMeasurements(plugin);
+            await renderMolecule(plugin, molfile, style);
+        });
+    }
+    /**
+     * Empty the scene: the model, its surface and its measurements all go.
+     * @returns Nothing; resolves once the scene is empty.
+     */
+    hideMolecule() {
+        return this.#run(async (plugin) => {
+            await clearMeasurements(plugin);
+            await clearMolecule(plugin);
+        });
+    }
+    /**
+     * Add or restyle the molecular surface over the current molecule.
+     * @param style - See {@link SurfaceStyle}.
+     * @returns Nothing; resolves once the surface is on screen.
+     */
+    showSurface(style) {
+        return this.#run((plugin) => renderSurface(plugin, style));
+    }
+    /**
+     * Remove the molecular surface, leaving the model in place.
+     * @returns Nothing; resolves once the surface is gone.
+     */
+    hideSurface() {
+        return this.#run((plugin) => clearSurface(plugin));
+    }
+    /**
+     * Draw exactly these measurements over the current molecule.
+     * @param measurements - Replaces whatever is drawn.
+     * @returns Nothing; resolves once the labels are on screen.
+     */
+    showMeasurements(measurements) {
+        return this.#run((plugin) => renderMeasurements(plugin, measurements));
+    }
+    /**
+     * Make clicks on atoms build a measurement, or give them back to the camera.
+     * @param kind - The measurement to build, or `null`.
+     * @returns Nothing; resolves once the plugin has switched mode.
+     */
+    setMeasureKind(kind) {
+        return this.#run(() => {
+            this.#picker?.setKind(kind);
+        });
+    }
+    /**
+     * Render the scene off screen at a given size, without the selection
+     * highlights or the axes.
+     * @param size - Pixel size of the picture.
+     * @returns The PNG as a data URI; `undefined` once the viewer is disposed.
+     * @throws {Error} When the plugin has no screenshot helper.
+     */
+    captureImage(size) {
+        return this.#run(async (plugin) => {
+            const helper = plugin.helpers.viewportScreenshot;
+            if (helper === undefined) {
+                throw new Error('This viewer cannot take a picture of its scene.');
+            }
+            helper.behaviors.values.next({
+                ...helper.values,
+                resolution: { name: 'custom', params: size },
+                axes: { name: 'off', params: {} },
+                transparent: false,
+            });
+            return helper.getImageDataUri();
+        });
+    }
+    /**
+     * Frame everything on screen.
+     * @param durationMilliseconds - Transition length; 0 jumps.
+     * @returns Nothing; resolves once the move has been ordered.
+     */
+    resetCamera(durationMilliseconds = DEFAULT_CAMERA_DURATION) {
+        return this.#run((plugin) => {
+            resetCamera(plugin, durationMilliseconds);
+        });
+    }
+    /**
+     * Turn the automatic spin on or off.
+     * @param spinning - Whether the scene should keep turning.
+     * @param speed - Turn rate, in molstar's own spin unit.
+     * @returns Nothing; resolves once the trackball has been reconfigured.
+     */
+    setSpin(spinning, speed = DEFAULT_SPIN_SPEED) {
+        return this.#run((plugin) => {
+            setSpin(plugin, spinning, speed);
+        });
+    }
+    /** Re-read the container's size. Call from a `ResizeObserver`. */
+    handleResize() {
+        if (this.#disposed)
+            return;
+        this.#model.plugin.handleResize();
+    }
+    /** Tear the viewer down and release its WebGL context. Idempotent. */
+    dispose() {
+        if (this.#disposed)
+            return;
+        this.#disposed = true;
+        this.#picker?.dispose();
+        void this.ready
+            .catch(() => undefined)
+            .then(() => {
+            this.#model.plugin.dispose();
+        });
+    }
+    async #run(action) {
+        if (this.#disposed)
+            return undefined;
+        await this.ready;
+        if (this.#disposed)
+            return undefined;
+        try {
+            return await action(this.#model.plugin);
+        }
+        catch (error) {
+            if (this.#disposed)
+                return undefined;
+            throw error;
+        }
+    }
+}
+function ignore() {
+    // Nothing to do.
+}
+//# sourceMappingURL=viewer.js.map

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

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

@@ -0,0 +1,57 @@
+/**
+ * The option objects the molstar viewer takes. Plain data, so the renderers
+ * and the React canvas can share them without importing each other.
+ */
+import type { Measurement } from '../core/measurement.ts';
+import type { RepresentationId, SurfaceColoringId } from '../core/settings.ts';
+/** Settings fixed for the life of a viewer. */
+export interface Molecule3DViewerOptions {
+    /**
+     * Scene background, as `#rrggbb`. A WebGL clear colour: the renderer cannot
+     * read a CSS custom property.
+     * @default '#ffffff'
+     */
+    background?: string;
+    /**
+     * Called with each measurement once its atoms have been clicked.
+     * @default undefined
+     */
+    onMeasure?: (measurement: Measurement) => void;
+}
+/** How to draw the model. */
+export interface MoleculeStyle {
+    /**
+     * Which representation to draw.
+     * @default 'ball-and-stick'
+     */
+    representation?: RepresentationId;
+    /**
+     * Radius multiplier; 1 is the size each representation picks for itself.
+     * @default 1
+     */
+    sizeFactor?: number;
+}
+/** How to draw the molecular surface. */
+export interface SurfaceStyle {
+    /**
+     * Radius of the probe rolled over the atoms, ångström; 1.4 is water.
+     * @default 1.4
+     */
+    probeRadius?: number;
+    /**
+     * Surface opacity. Below 1 the model stays visible inside it.
+     * @default 0.5
+     */
+    alpha?: number;
+    /**
+     * How the surface is coloured.
+     * @default 'uniform'
+     */
+    coloring?: SurfaceColoringId;
+    /**
+     * Surface colour in `uniform` mode, `#rrggbb`.
+     * @default '#94a3b8'
+     */
+    color?: string;
+}
+//# sourceMappingURL=viewerTypes.d.ts.map

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

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package/lib/molecule3d/ui/viewerTypes.js

@@ -0,0 +1,6 @@
+/**
+ * The option objects the molstar viewer takes. Plain data, so the renderers
+ * and the React canvas can share them without importing each other.
+ */
+export {};
+//# sourceMappingURL=viewerTypes.js.map

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

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

@@ -0,0 +1,11 @@
+/**
+ * The molstar-backed 3D molecule viewer.
+ *
+ * An entry point of its own, and not part of `react-cheminfo/ui`, because
+ * molstar is several megabytes: a site that only wants the Tools menu must
+ * never be made to carry it. The vocabulary — settings, tools, measurements —
+ * needs neither React nor molstar and is exported beside the component.
+ */
+export * from './molecule3d/core/index.ts';
+export * from './molecule3d/ui/index.ts';
+//# sourceMappingURL=molecule3d.d.ts.map

package/lib/molecule3d.d.ts.map

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

@@ -0,0 +1,11 @@
+/**
+ * The molstar-backed 3D molecule viewer.
+ *
+ * An entry point of its own, and not part of `react-cheminfo/ui`, because
+ * molstar is several megabytes: a site that only wants the Tools menu must
+ * never be made to carry it. The vocabulary — settings, tools, measurements —
+ * needs neither React nor molstar and is exported beside the component.
+ */
+export * from "./molecule3d/core/index.js";
+export * from "./molecule3d/ui/index.js";
+//# sourceMappingURL=molecule3d.js.map

package/lib/molecule3d.js.map

@@ -0,0 +1 @@
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package/lib/orbital/core/atomicGrid.d.ts

@@ -8,8 +8,9 @@
  * off at a face. {@link enclosingRadius} gives the sphere holding almost all of
  * the electron, and the cube is drawn around that.
  *
- * Pure: no React, no molstar. `src/viewer` turns the returned field into a
- * surface, and the worker calls this off the main thread.
+ * Pure: no React, no molstar. `renderSampledVolume` in `react-cheminfo/orbital`
+ * turns the returned field into a surface, and a worker-backed
+ * `AtomicSampler` can call this off the main thread.
  */
 import type { AtomicOrbital } from './atomicOrbitals.ts';
 import type { GridBox, OrbitalEvaluator, OrbitalGrid } from './grid.ts';

package/lib/orbital/core/atomicGrid.d.ts.map

@@ -1 +1 @@
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+{"version":3,"file":"atomicGrid.d.ts","sourceRoot":"","sources":["../../../src/orbital/core/atomicGrid.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;;GAaG;AAEH,OAAO,KAAK,EAAE,aAAa,EAAE,MAAM,qBAAqB,CAAC;AAEzD,OAAO,KAAK,EAAE,OAAO,EAAE,gBAAgB,EAAE,WAAW,EAAE,MAAM,WAAW,CAAC;AAQxE,0DAA0D;AAC1D,MAAM,WAAW,iBAAiB;IAChC;;;;OAIG;IACH,UAAU,CAAC,EAAE,MAAM,CAAC;IACpB;;;OAGG;IACH,gBAAgB,CAAC,EAAE,MAAM,CAAC;IAC1B;;;;OAIG;IACH,OAAO,CAAC,EAAE,MAAM,CAAC;CAClB;AAED;;;;;;GAMG;AACH,wBAAgB,mBAAmB,CACjC,OAAO,EAAE,aAAa,EACtB,OAAO,GAAE,iBAAsB,GAC9B,WAAW,CAWb;AAED;;;;GAIG;AACH,wBAAgB,4BAA4B,CAC1C,OAAO,EAAE,aAAa,GACrB,gBAAgB,CAalB;AAED;;;;;;GAMG;AACH,wBAAgB,aAAa,CAC3B,OAAO,EAAE,aAAa,EACtB,gBAAgB,SAA4B,EAC5C,OAAO,SAAkB,GACxB,OAAO,CAQT;AAED,0EAA0E;AAC1E,MAAM,WAAW,gBAAgB;IAC/B,+CAA+C;IAC/C,KAAK,EAAE,MAAM,CAAC;IACd,2CAA2C;IAC3C,GAAG,EAAE,MAAM,CAAC;CACb;AAED;;;;;;;;;;;;;;;;;;GAkBG;AACH,wBAAgB,oBAAoB,CAClC,OAAO,EAAE,aAAa,EACtB,MAAM,EAAE,gBAAgB,GACvB,MAAM,CAUR"}

package/lib/orbital/core/atomicGrid.js

@@ -8,8 +8,9 @@
  * off at a face. {@link enclosingRadius} gives the sphere holding almost all of
  * the electron, and the cube is drawn around that.
  *
- * Pure: no React, no molstar. `src/viewer` turns the returned field into a
- * surface, and the worker calls this off the main thread.
+ * Pure: no React, no molstar. `renderSampledVolume` in `react-cheminfo/orbital`
+ * turns the returned field into a surface, and a worker-backed
+ * `AtomicSampler` can call this off the main thread.
  */
 import { hydrogenicParametersOf } from "./atomicOrbitals.js";
 import { evaluateGrid } from "./grid.js";

package/lib/orbital/core/atomicGrid.js.map

@@ -1 +1 @@
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+{"version":3,"file":"atomicGrid.js","sourceRoot":"","sources":["../../../src/orbital/core/atomicGrid.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;;GAaG;AAGH,OAAO,EAAE,sBAAsB,EAAE,MAAM,qBAAqB,CAAC;AAE7D,OAAO,EAAE,YAAY,EAAE,MAAM,WAAW,CAAC;AACzC,OAAO,EACL,oBAAoB,EACpB,eAAe,EACf,eAAe,GAChB,MAAM,iBAAiB,CAAC;AAuBzB;;;;;;GAMG;AACH,MAAM,UAAU,mBAAmB,CACjC,OAAsB,EACtB,UAA6B,EAAE;IAE/B,MAAM,EACJ,UAAU,GAAG,kBAAkB,EAC/B,gBAAgB,GAAG,yBAAyB,EAC5C,OAAO,GAAG,eAAe,GAC1B,GAAG,OAAO,CAAC;IACZ,OAAO,YAAY,CACjB,4BAA4B,CAAC,OAAO,CAAC,EACrC,aAAa,CAAC,OAAO,EAAE,gBAAgB,EAAE,OAAO,CAAC,EACjD,UAAU,CACX,CAAC;AACJ,CAAC;AAED;;;;GAIG;AACH,MAAM,UAAU,4BAA4B,CAC1C,OAAsB;IAEtB,MAAM,MAAM,GAAG,oBAAoB,CAAC,sBAAsB,CAAC,OAAO,CAAC,CAAC,CAAC;IACrE,MAAM,OAAO,GAAG,OAAO,CAAC,QAAQ,CAAC,QAAQ,CAAC;IAC1C,8EAA8E;IAC9E,6EAA6E;IAC7E,kDAAkD;IAClD,MAAM,SAAS,GAAG,OAAO,CAAC,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC,CAAC,CAAC,GAAG,OAAO,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;IACxE,OAAO,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE;QACjB,MAAM,OAAO,GAAG,CAAC,GAAG,CAAC,GAAG,CAAC,GAAG,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC;QACtC,IAAI,OAAO,KAAK,CAAC;YAAE,OAAO,SAAS,CAAC;QACpC,MAAM,MAAM,GAAG,IAAI,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;QAClC,OAAO,MAAM,CAAC,MAAM,CAAC,GAAG,OAAO,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,MAAM,CAAC,CAAC;IACnD,CAAC,CAAC;AACJ,CAAC;AAED;;;;;;GAMG;AACH,MAAM,UAAU,aAAa,CAC3B,OAAsB,EACtB,gBAAgB,GAAG,yBAAyB,EAC5C,OAAO,GAAG,eAAe;IAEzB,MAAM,IAAI,GACR,eAAe,CAAC,sBAAsB,CAAC,OAAO,CAAC,EAAE,gBAAgB,CAAC;QAClE,OAAO,CAAC;IACV,OAAO;QACL,MAAM,EAAE,EAAE,CAAC,EAAE,CAAC,IAAI,EAAE,CAAC,EAAE,CAAC,IAAI,EAAE,CAAC,EAAE,CAAC,IAAI,EAAE;QACxC,IAAI,EAAE,EAAE,CAAC,EAAE,CAAC,GAAG,IAAI,EAAE,CAAC,EAAE,CAAC,GAAG,IAAI,EAAE,CAAC,EAAE,CAAC,GAAG,IAAI,EAAE;KAChD,CAAC;AACJ,CAAC;AAUD;;;;;;;;;;;;;;;;;;GAkBG;AACH,MAAM,UAAU,oBAAoB,CAClC,OAAsB,EACtB,MAAwB;IAExB,MAAM,EAAE,KAAK,EAAE,GAAG,EAAE,GAAG,MAAM,CAAC;IAC9B,MAAM,UAAU,GAAG,sBAAsB,CAAC,OAAO,CAAC,CAAC;IACnD,MAAM,SAAS,GAAG,eAAe,CAAC,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC;IACjD,IAAI,SAAS,KAAK,SAAS,IAAI,CAAC,CAAC,SAAS,GAAG,CAAC,CAAC;QAAE,OAAO,IAAI,CAAC,GAAG,CAAC,KAAK,EAAE,GAAG,CAAC,CAAC;IAC7E,MAAM,IAAI,GAAG,aAAa,CAAC,OAAO,CAAC,CAAC,IAAI,CAAC,CAAC,GAAG,CAAC,CAAC;IAC/C,2EAA2E;IAC3E,+EAA+E;IAC/E,MAAM,MAAM,GAAG,IAAI,CAAC,IAAI,CAAC,CAAC,kBAAkB,GAAG,IAAI,CAAC,GAAG,SAAS,CAAC,GAAG,CAAC,CAAC;IACtE,OAAO,IAAI,CAAC,GAAG,CAAC,GAAG,EAAE,IAAI,CAAC,GAAG,CAAC,KAAK,EAAE,MAAM,CAAC,CAAC,CAAC;AAChD,CAAC;AAED,oDAAoD;AACpD,MAAM,kBAAkB,GAAG,EAAE,CAAC;AAE9B;;;GAGG;AACH,MAAM,kBAAkB,GAAG,EAAE,CAAC;AAE9B,uEAAuE;AACvE,MAAM,yBAAyB,GAAG,KAAK,CAAC;AAExC,yDAAyD;AACzD,MAAM,eAAe,GAAG,IAAI,CAAC"}

package/lib/orbital/core/atomicOrbitals.d.ts

@@ -17,6 +17,7 @@ import type { RealHarmonic } from './realHarmonics.ts';
 export interface AtomicOrbital {
     /** Url-safe and unique within the element, e.g. `3dx2-y2`. */
     id: string;
+    /** Principal quantum number, 1 to 7. */
     n: number;
     /** Angular momentum quantum number: 0 = s, 1 = p, 2 = d, 3 = f. */
     l: number;
@@ -78,14 +79,6 @@ export declare function findAtomicOrbital(orbitals: readonly AtomicOrbital[], id
  * @returns Its principal quantum number, ℓ and effective charge.
  */
 export declare function hydrogenicParametersOf(orbital: AtomicOrbital): HydrogenicParameters;
-/**
- * The id of one orbital, as it appears in a URL.
- * @param n - Principal quantum number.
- * @param l - Angular momentum quantum number.
- * @param harmonic - Which real harmonic of the subshell.
- * @returns The id, e.g. `4fxyz`.
- */
-export declare function orbitalId(n: number, l: number, harmonic: RealHarmonic): string;
 /**
  * The orbital a student should land on when they pick an element: the first
  * one of the outermost occupied subshell, which is what the element's chemistry

package/lib/orbital/core/atomicOrbitals.d.ts.map

@@ -1 +1 @@
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+{"version":3,"file":"atomicOrbitals.d.ts","sourceRoot":"","sources":["../../../src/orbital/core/atomicOrbitals.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;GAYG;AAOH,OAAO,KAAK,EAAE,oBAAoB,EAAE,MAAM,iBAAiB,CAAC;AAS5D,OAAO,KAAK,EAAE,YAAY,EAAE,MAAM,oBAAoB,CAAC;AAIvD,2EAA2E;AAC3E,MAAM,WAAW,aAAa;IAC5B,8DAA8D;IAC9D,EAAE,EAAE,MAAM,CAAC;IACX,wCAAwC;IACxC,CAAC,EAAE,MAAM,CAAC;IACV,mEAAmE;IACnE,CAAC,EAAE,MAAM,CAAC;IACV,4DAA4D;IAC5D,QAAQ,EAAE,YAAY,CAAC;IACvB,sDAAsD;IACtD,KAAK,EAAE,MAAM,CAAC;IACd,mEAAmE;IACnE,SAAS,EAAE,MAAM,CAAC;IAClB,uCAAuC;IACvC,iBAAiB,EAAE,MAAM,CAAC;IAC1B,oDAAoD;IACpD,eAAe,EAAE,MAAM,CAAC;IACxB,0CAA0C;IAC1C,SAAS,EAAE,MAAM,CAAC;IAClB,wCAAwC;IACxC,MAAM,EAAE,MAAM,CAAC;IACf,kEAAkE;IAClE,WAAW,EAAE,MAAM,CAAC;IACpB,kDAAkD;IAClD,YAAY,EAAE,MAAM,CAAC;IACrB,uBAAuB;IACvB,UAAU,EAAE,MAAM,CAAC;IACnB,2DAA2D;IAC3D,SAAS,EAAE,OAAO,CAAC;IACnB,sDAAsD;IACtD,SAAS,EAAE,OAAO,CAAC;CACpB;AAED,4CAA4C;AAC5C,MAAM,WAAW,oBAAoB;IACnC;;;;;;OAMG;IACH,YAAY,CAAC,EAAE,MAAM,CAAC;CACvB;AAED;;;;;;;GAOG;AACH,wBAAgB,gBAAgB,CAC9B,YAAY,EAAE,MAAM,EACpB,OAAO,GAAE,oBAAyB,GACjC,aAAa,EAAE,CAyDjB;AAED;;;;;GAKG;AACH,wBAAgB,iBAAiB,CAC/B,QAAQ,EAAE,SAAS,aAAa,EAAE,EAClC,EAAE,EAAE,MAAM,GACT,aAAa,GAAG,IAAI,CAKtB;AAED;;;;GAIG;AACH,wBAAgB,sBAAsB,CACpC,OAAO,EAAE,aAAa,GACrB,oBAAoB,CAEtB;AAaD;;;;;;GAMG;AACH,wBAAgB,gBAAgB,CAC9B,QAAQ,EAAE,SAAS,aAAa,EAAE,GACjC,MAAM,GAAG,IAAI,CAaf"}

package/lib/orbital/core/atomicOrbitals.js

@@ -105,7 +105,7 @@ export function hydrogenicParametersOf(orbital) {
  * @param harmonic - Which real harmonic of the subshell.
  * @returns The id, e.g. `4fxyz`.
  */
-export function orbitalId(n, l, harmonic) {
+function orbitalId(n, l, harmonic) {
     return `${n}${subshellLetter(l)}${harmonic.key}`;
 }
 /**

package/lib/orbital/core/atomicOrbitals.js.map

@@ -1 +1 @@
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package/lib/orbital/core/constants.d.ts

@@ -26,8 +26,11 @@ export declare const ENCLOSED_WEIGHT = 0.85;
  * object.
  */
 export interface Vec3 {
+    /** Along the x axis. */
     x: number;
+    /** Along the y axis. */
     y: number;
+    /** Along the z axis. */
     z: number;
 }
 //# sourceMappingURL=constants.d.ts.map

package/lib/orbital/core/constants.d.ts.map

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package/lib/orbital/core/electronConfiguration.d.ts

@@ -13,24 +13,22 @@
  */
 /** One subshell, e.g. `{ n: 3, l: 2 }` for 3d. */
 export interface Subshell {
+    /** Principal quantum number, from 1. */
     n: number;
     /** Angular momentum quantum number: 0 = s, 1 = p, 2 = d, 3 = f. */
     l: number;
 }
 /** A subshell and how many electrons sit in it. */
 export interface SubshellOccupancy extends Subshell {
+    /** How many electrons sit in it. */
     electrons: number;
 }
+/** No known element occupies a shell above n = 7. */
+export declare const MAXIMUM_PRINCIPAL_NUMBER = 7;
 /** Protons in the heaviest element that has been made. */
 export declare const HIGHEST_ATOMIC_NUMBER = 118;
 /** The atomic numbers of the noble gases, which a configuration abbreviates on. */
 export declare const NOBLE_GASES: readonly number[];
-/**
- * Reject an atomic number outside the periodic table.
- * @param atomicNumber - Proton count to check.
- * @throws {Error} When it is not an integer between 1 and 118.
- */
-export declare function assertAtomicNumber(atomicNumber: number): void;
 /**
  * Subshells in the order they fill, `s` to `f` and up to n = 7 — everything the
  * 118 known elements use, plus the empty subshells a light atom's virtual
@@ -97,10 +95,4 @@ export declare function formatOccupancy(occupancy: SubshellOccupancy): string;
  * @returns The principal quantum number followed by the subshell letter.
  */
 export declare function subshellLabel(subshell: Subshell): string;
-/**
- * Render a number in unicode superscript digits.
- * @param value - A non-negative integer.
- * @returns The digits as superscripts, e.g. `14` becomes `¹⁴`.
- */
-export declare function superscript(value: number): string;
 //# sourceMappingURL=electronConfiguration.d.ts.map

package/lib/orbital/core/electronConfiguration.d.ts.map

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package/lib/orbital/core/electronConfiguration.js

@@ -11,9 +11,10 @@
  * Configurations are returned sorted by `n` then `ℓ`, the order a textbook
  * writes them in — `[Ar]3d⁵4s¹`, not `[Ar]4s¹3d⁵`.
  */
+import { formatSuperscript } from "../../format/core/superscript.js";
 import { subshellLetter } from "./realHarmonics.js";
 /** No known element occupies a shell above n = 7. */
-const MAXIMUM_PRINCIPAL_NUMBER = 7;
+export const MAXIMUM_PRINCIPAL_NUMBER = 7;
 /** Protons in the heaviest element that has been made. */
 export const HIGHEST_ATOMIC_NUMBER = 118;
 /** The atomic numbers of the noble gases, which a configuration abbreviates on. */
@@ -23,7 +24,7 @@ export const NOBLE_GASES = [2, 10, 18, 36, 54, 86, 118];
  * @param atomicNumber - Proton count to check.
  * @throws {Error} When it is not an integer between 1 and 118.
  */
-export function assertAtomicNumber(atomicNumber) {
+function assertAtomicNumber(atomicNumber) {
     if (!Number.isInteger(atomicNumber) ||
         atomicNumber < 1 ||
         atomicNumber > HIGHEST_ATOMIC_NUMBER) {
@@ -54,26 +55,26 @@ export function subshellCapacity(l) {
  * rather than observed, so nothing beyond Z = 103 is listed here.
  */
 export const ELEMENT_ANOMALIES = {
-    24: [o(3, 2, 5), o(4, 0, 1)],
-    29: [o(3, 2, 10), o(4, 0, 1)],
-    41: [o(4, 2, 4), o(5, 0, 1)],
-    42: [o(4, 2, 5), o(5, 0, 1)],
-    44: [o(4, 2, 7), o(5, 0, 1)],
-    45: [o(4, 2, 8), o(5, 0, 1)],
-    46: [o(4, 2, 10)],
-    47: [o(4, 2, 10), o(5, 0, 1)],
-    57: [o(5, 2, 1), o(6, 0, 2)],
-    58: [o(4, 3, 1), o(5, 2, 1), o(6, 0, 2)],
-    64: [o(4, 3, 7), o(5, 2, 1), o(6, 0, 2)],
-    78: [o(4, 3, 14), o(5, 2, 9), o(6, 0, 1)],
-    79: [o(4, 3, 14), o(5, 2, 10), o(6, 0, 1)],
-    89: [o(6, 2, 1), o(7, 0, 2)],
-    90: [o(6, 2, 2), o(7, 0, 2)],
-    91: [o(5, 3, 2), o(6, 2, 1), o(7, 0, 2)],
-    92: [o(5, 3, 3), o(6, 2, 1), o(7, 0, 2)],
-    93: [o(5, 3, 4), o(6, 2, 1), o(7, 0, 2)],
-    96: [o(5, 3, 7), o(6, 2, 1), o(7, 0, 2)],
-    103: [o(5, 3, 14), o(7, 0, 2), o(7, 1, 1)],
+    24: [occupancy(3, 2, 5), occupancy(4, 0, 1)],
+    29: [occupancy(3, 2, 10), occupancy(4, 0, 1)],
+    41: [occupancy(4, 2, 4), occupancy(5, 0, 1)],
+    42: [occupancy(4, 2, 5), occupancy(5, 0, 1)],
+    44: [occupancy(4, 2, 7), occupancy(5, 0, 1)],
+    45: [occupancy(4, 2, 8), occupancy(5, 0, 1)],
+    46: [occupancy(4, 2, 10)],
+    47: [occupancy(4, 2, 10), occupancy(5, 0, 1)],
+    57: [occupancy(5, 2, 1), occupancy(6, 0, 2)],
+    58: [occupancy(4, 3, 1), occupancy(5, 2, 1), occupancy(6, 0, 2)],
+    64: [occupancy(4, 3, 7), occupancy(5, 2, 1), occupancy(6, 0, 2)],
+    78: [occupancy(4, 3, 14), occupancy(5, 2, 9), occupancy(6, 0, 1)],
+    79: [occupancy(4, 3, 14), occupancy(5, 2, 10), occupancy(6, 0, 1)],
+    89: [occupancy(6, 2, 1), occupancy(7, 0, 2)],
+    90: [occupancy(6, 2, 2), occupancy(7, 0, 2)],
+    91: [occupancy(5, 3, 2), occupancy(6, 2, 1), occupancy(7, 0, 2)],
+    92: [occupancy(5, 3, 3), occupancy(6, 2, 1), occupancy(7, 0, 2)],
+    93: [occupancy(5, 3, 4), occupancy(6, 2, 1), occupancy(7, 0, 2)],
+    96: [occupancy(5, 3, 7), occupancy(6, 2, 1), occupancy(7, 0, 2)],
+    103: [occupancy(5, 3, 14), occupancy(7, 0, 2), occupancy(7, 1, 1)],
 };
 /**
  * The ground-state configuration of a neutral atom.
@@ -140,7 +141,7 @@ export function formatConfiguration(occupancies) {
  * @returns The label with a superscript electron count.
  */
 export function formatOccupancy(occupancy) {
-    return `${subshellLabel(occupancy)}${superscript(occupancy.electrons)}`;
+    return `${subshellLabel(occupancy)}${formatSuperscript(occupancy.electrons)}`;
 }
 /**
  * Write one subshell without its electron count, e.g. `3d`.
@@ -150,20 +151,7 @@ export function formatOccupancy(occupancy) {
 export function subshellLabel(subshell) {
     return `${subshell.n}${subshellLetter(subshell.l)}`;
 }
-/**
- * Render a number in unicode superscript digits.
- * @param value - A non-negative integer.
- * @returns The digits as superscripts, e.g. `14` becomes `¹⁴`.
- */
-export function superscript(value) {
-    let text = '';
-    for (const digit of String(value)) {
-        text += SUPERSCRIPT_DIGITS[Number(digit)] ?? digit;
-    }
-    return text;
-}
-const SUPERSCRIPT_DIGITS = ['⁰', '¹', '²', '³', '⁴', '⁵', '⁶', '⁷', '⁸', '⁹'];
-function o(n, l, electrons) {
+function occupancy(n, l, electrons) {
     return { n, l, electrons };
 }
 /**
@@ -189,7 +177,7 @@ function sortByShell(occupancies) {
 /**
  * Madelung order: ascending `n + ℓ`, then ascending `n`. Capped at ℓ = 3 — the
  * g subshells a Madelung diagram shows after 8s are unoccupied in every known
- * element, and this site has no g harmonics to draw them with.
+ * element, and `REAL_HARMONICS` holds no g harmonics to draw them with.
  * @returns The subshells, in filling order.
  */
 function buildMadelungOrder() {