react-cheminfo 0.2.0 → 0.4.0

package/lib/hooks/ui/useDebouncedValue.js

@@ -0,0 +1,24 @@
+import { useEffect, useState } from 'react';
+/**
+ * A debounced echo of a fast-changing value.
+ *
+ * The returned value only catches up once the source has been still for
+ * `delayMs`, so a memo, a request or a canvas redraw downstream runs when the
+ * user pauses instead of on every keystroke or slider step.
+ * @param value - The live value to follow.
+ * @param delayMs - Quiet period, in milliseconds, before the value settles. Defaults to `250`.
+ * @returns The value as it stood `delayMs` after the last change.
+ */
+export function useDebouncedValue(value, delayMs = 250) {
+    const [debounced, setDebounced] = useState(value);
+    useEffect(() => {
+        const handle = setTimeout(() => {
+            setDebounced(value);
+        }, delayMs);
+        return () => {
+            clearTimeout(handle);
+        };
+    }, [value, delayMs]);
+    return debounced;
+}
+//# sourceMappingURL=useDebouncedValue.js.map

package/lib/hooks/ui/useDebouncedValue.js.map

@@ -0,0 +1 @@
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package/lib/hooks/ui/useListKeyboardNavigation.d.ts

@@ -0,0 +1,17 @@
+import type { KeyboardEvent } from 'react';
+import type { ListNavigationHandlerOptions } from './listNavigation.ts';
+/** See {@link ListNavigationHandlerOptions}. */
+export type ListKeyboardNavigationOptions = ListNavigationHandlerOptions;
+/**
+ * Keyboard navigation for a list or a table whose selection lives outside it.
+ *
+ * Put the returned handler on the scrolling container — which needs a
+ * `tabIndex` so it can hold the focus — and `ArrowUp` / `ArrowDown` move one
+ * entry, `PageUp` / `PageDown` move `pageStep`, and `Home` / `End` jump to the
+ * ends. Nothing is stored in the hook: the selection stays wherever the page
+ * already keeps it, and `onSelect` fires only when the index actually changes.
+ * @param options - See {@link ListNavigationHandlerOptions}.
+ * @returns The `onKeyDown` handler for the container.
+ */
+export declare function useListKeyboardNavigation(options: ListKeyboardNavigationOptions): (event: KeyboardEvent<HTMLElement>) => void;
+//# sourceMappingURL=useListKeyboardNavigation.d.ts.map

package/lib/hooks/ui/useListKeyboardNavigation.d.ts.map

@@ -0,0 +1 @@
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package/lib/hooks/ui/useListKeyboardNavigation.js

@@ -0,0 +1,25 @@
+import { useCallback } from 'react';
+import { handleListNavigationKey } from "./listNavigation.js";
+/**
+ * Keyboard navigation for a list or a table whose selection lives outside it.
+ *
+ * Put the returned handler on the scrolling container — which needs a
+ * `tabIndex` so it can hold the focus — and `ArrowUp` / `ArrowDown` move one
+ * entry, `PageUp` / `PageDown` move `pageStep`, and `Home` / `End` jump to the
+ * ends. Nothing is stored in the hook: the selection stays wherever the page
+ * already keeps it, and `onSelect` fires only when the index actually changes.
+ * @param options - See {@link ListNavigationHandlerOptions}.
+ * @returns The `onKeyDown` handler for the container.
+ */
+export function useListKeyboardNavigation(options) {
+    const { length, selectedIndex, onSelect, pageStep } = options;
+    return useCallback((event) => {
+        handleListNavigationKey(event, {
+            length,
+            selectedIndex,
+            onSelect,
+            pageStep,
+        });
+    }, [length, selectedIndex, onSelect, pageStep]);
+}
+//# sourceMappingURL=useListKeyboardNavigation.js.map

package/lib/hooks/ui/useListKeyboardNavigation.js.map

@@ -0,0 +1 @@
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package/lib/hooks/ui/useResizeObserver.d.ts

@@ -0,0 +1,20 @@
+import type { RefObject } from 'react';
+/** The content-box size of an element, in CSS pixels. */
+export interface ElementSize {
+    /** Content-box width. */
+    width: number;
+    /** Content-box height. */
+    height: number;
+}
+/**
+ * Call `callback` whenever the observed element's content box changes size.
+ *
+ * The callback is read through a ref, so an inline arrow function may be
+ * passed on every render without tearing the observer down and setting it up
+ * again. Nothing is observed where `ResizeObserver` is missing — a server
+ * render, or a test rendering to a string — so the hook is safe to call there.
+ * @param ref - Ref holding the element to watch.
+ * @param callback - Receives the new content-box size.
+ */
+export declare function useResizeObserver(ref: RefObject<Element | null>, callback: (size: ElementSize) => void): void;
+//# sourceMappingURL=useResizeObserver.d.ts.map

package/lib/hooks/ui/useResizeObserver.d.ts.map

@@ -0,0 +1 @@
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package/lib/hooks/ui/useResizeObserver.js

@@ -0,0 +1,37 @@
+import { useEffect, useRef } from 'react';
+/**
+ * Call `callback` whenever the observed element's content box changes size.
+ *
+ * The callback is read through a ref, so an inline arrow function may be
+ * passed on every render without tearing the observer down and setting it up
+ * again. Nothing is observed where `ResizeObserver` is missing — a server
+ * render, or a test rendering to a string — so the hook is safe to call there.
+ * @param ref - Ref holding the element to watch.
+ * @param callback - Receives the new content-box size.
+ */
+export function useResizeObserver(ref, callback) {
+    const callbackRef = useRef(callback);
+    useEffect(() => {
+        callbackRef.current = callback;
+    });
+    useEffect(() => {
+        const element = ref.current;
+        const Observer = globalThis.ResizeObserver;
+        if (element === null || Observer === undefined)
+            return;
+        const observer = new Observer((entries) => {
+            const entry = entries.at(-1);
+            if (entry === undefined)
+                return;
+            callbackRef.current({
+                width: entry.contentRect.width,
+                height: entry.contentRect.height,
+            });
+        });
+        observer.observe(element);
+        return () => {
+            observer.disconnect();
+        };
+    }, [ref]);
+}
+//# sourceMappingURL=useResizeObserver.js.map

package/lib/hooks/ui/useResizeObserver.js.map

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

@@ -0,0 +1,85 @@
+/**
+ * Sampling one atomic orbital onto the scalar field the isosurface renderer
+ * consumes.
+ *
+ * The box is sized from the orbital itself rather than fixed: a 1s on fluorine
+ * and a 4f on caesium differ by more than an order of magnitude in extent, and a
+ * box that suits one either buries the other in empty space or slices its lobes
+ * 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.
+ */
+import type { AtomicOrbital } from './atomicOrbitals.ts';
+import type { GridBox, OrbitalEvaluator, OrbitalGrid } from './grid.ts';
+/** How finely, and how far out, an orbital is sampled. */
+export interface AtomicGridOptions {
+    /**
+     * Samples along each edge of the cube. The cost is the cube of this, and 56
+     * resolves the radial node of a 3s while staying near 30 ms.
+     * @default 56
+     */
+    resolution?: number;
+    /**
+     * Share of `∫ r²R² dr` the box must contain before padding.
+     * @default 0.985
+     */
+    enclosedFraction?: number;
+    /**
+     * Multiplier applied to the enclosing radius, so the surface closes inside
+     * the box instead of touching a face.
+     * @default 1.15
+     */
+    padding?: number;
+}
+/**
+ * Sample an atomic orbital onto a cubic grid centred on its nucleus.
+ * @param orbital - The orbital to draw.
+ * @param options - See {@link AtomicGridOptions}.
+ * @returns The signed field, its layout and its statistics.
+ * @throws {Error} When the resolution is below 2.
+ */
+export declare function sampleAtomicOrbital(orbital: AtomicOrbital, options?: AtomicGridOptions): OrbitalGrid;
+/**
+ * Build `ψ(x, y, z) = R(r) Y(x, y, z)` for one orbital, centred on the origin.
+ * @param orbital - The orbital to evaluate.
+ * @returns An allocation-free evaluator in ångström, returning Å^(-3/2).
+ */
+export declare function createAtomicOrbitalEvaluator(orbital: AtomicOrbital): OrbitalEvaluator;
+/**
+ * The cube one orbital is sampled over.
+ * @param orbital - The orbital to fit.
+ * @param enclosedFraction - Share of the electron to contain.
+ * @param padding - Multiplier applied to the enclosing radius.
+ * @returns A cube centred on the nucleus.
+ */
+export declare function atomicGridBox(orbital: AtomicOrbital, enclosedFraction?: number, padding?: number): GridBox;
+/** How finely one orbital may be sampled, whatever its shape asks for. */
+export interface ResolutionLimits {
+    /** Samples per edge no orbital drops below. */
+    floor: number;
+    /** Samples per edge no orbital exceeds. */
+    cap: number;
+}
+/**
+ * How finely this particular orbital has to be sampled.
+ *
+ * One resolution for a whole periodic table draws the nested orbitals badly.
+ * The box is sized by the outermost lobe, but a `4p` also has to separate two
+ * inner shells packed against the nucleus, and at 56 samples per edge xenon's
+ * innermost 4p lobe spans **6.6 voxels** while the outer one spans 41 — the
+ * inner shells come out as lumps and the outer surface visibly faceted. What
+ * sets the requirement is therefore the ratio between the box and the smallest
+ * feature in it, not the orbital's size, which is why a nodeless orbital
+ * (every `1s`, `2p`, `3d`, `4f`) stays on the floor and costs nothing extra.
+ *
+ * The cap is not a budget cheat: the innermost lobe of caesium's `7s` would
+ * need 858 samples per edge, and no uniform grid the browser can afford
+ * resolves it. Those orbitals are drawn as well as the cap allows.
+ * @param orbital - The orbital to draw.
+ * @param limits - See {@link ResolutionLimits}.
+ * @returns Samples along each edge of the cube.
+ */
+export declare function atomicGridResolution(orbital: AtomicOrbital, limits: ResolutionLimits): number;
+//# sourceMappingURL=atomicGrid.d.ts.map

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

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

@@ -0,0 +1,105 @@
+/**
+ * Sampling one atomic orbital onto the scalar field the isosurface renderer
+ * consumes.
+ *
+ * The box is sized from the orbital itself rather than fixed: a 1s on fluorine
+ * and a 4f on caesium differ by more than an order of magnitude in extent, and a
+ * box that suits one either buries the other in empty space or slices its lobes
+ * 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.
+ */
+import { hydrogenicParametersOf } from "./atomicOrbitals.js";
+import { evaluateGrid } from "./grid.js";
+import { createRadialFunction, enclosingRadius, radialNodeRadii, } from "./hydrogenic.js";
+/**
+ * Sample an atomic orbital onto a cubic grid centred on its nucleus.
+ * @param orbital - The orbital to draw.
+ * @param options - See {@link AtomicGridOptions}.
+ * @returns The signed field, its layout and its statistics.
+ * @throws {Error} When the resolution is below 2.
+ */
+export function sampleAtomicOrbital(orbital, options = {}) {
+    const { resolution = DEFAULT_RESOLUTION, enclosedFraction = DEFAULT_ENCLOSED_FRACTION, padding = DEFAULT_PADDING, } = options;
+    return evaluateGrid(createAtomicOrbitalEvaluator(orbital), atomicGridBox(orbital, enclosedFraction, padding), resolution);
+}
+/**
+ * Build `ψ(x, y, z) = R(r) Y(x, y, z)` for one orbital, centred on the origin.
+ * @param orbital - The orbital to evaluate.
+ * @returns An allocation-free evaluator in ångström, returning Å^(-3/2).
+ */
+export function createAtomicOrbitalEvaluator(orbital) {
+    const radial = createRadialFunction(hydrogenicParametersOf(orbital));
+    const angular = orbital.harmonic.evaluate;
+    // Every ℓ > 0 harmonic divides by the radius, and the nucleus is a grid point
+    // whenever the resolution is odd, so the singularity is real and is answered
+    // here: only an s orbital has amplitude at r = 0.
+    const atNucleus = orbital.l === 0 ? radial(0) * angular(0, 0, 0, 1) : 0;
+    return (x, y, z) => {
+        const squared = x * x + y * y + z * z;
+        if (squared === 0)
+            return atNucleus;
+        const radius = Math.sqrt(squared);
+        return radial(radius) * angular(x, y, z, radius);
+    };
+}
+/**
+ * The cube one orbital is sampled over.
+ * @param orbital - The orbital to fit.
+ * @param enclosedFraction - Share of the electron to contain.
+ * @param padding - Multiplier applied to the enclosing radius.
+ * @returns A cube centred on the nucleus.
+ */
+export function atomicGridBox(orbital, enclosedFraction = DEFAULT_ENCLOSED_FRACTION, padding = DEFAULT_PADDING) {
+    const half = enclosingRadius(hydrogenicParametersOf(orbital), enclosedFraction) *
+        padding;
+    return {
+        origin: { x: -half, y: -half, z: -half },
+        size: { x: 2 * half, y: 2 * half, z: 2 * half },
+    };
+}
+/**
+ * How finely this particular orbital has to be sampled.
+ *
+ * One resolution for a whole periodic table draws the nested orbitals badly.
+ * The box is sized by the outermost lobe, but a `4p` also has to separate two
+ * inner shells packed against the nucleus, and at 56 samples per edge xenon's
+ * innermost 4p lobe spans **6.6 voxels** while the outer one spans 41 — the
+ * inner shells come out as lumps and the outer surface visibly faceted. What
+ * sets the requirement is therefore the ratio between the box and the smallest
+ * feature in it, not the orbital's size, which is why a nodeless orbital
+ * (every `1s`, `2p`, `3d`, `4f`) stays on the floor and costs nothing extra.
+ *
+ * The cap is not a budget cheat: the innermost lobe of caesium's `7s` would
+ * need 858 samples per edge, and no uniform grid the browser can afford
+ * resolves it. Those orbitals are drawn as well as the cap allows.
+ * @param orbital - The orbital to draw.
+ * @param limits - See {@link ResolutionLimits}.
+ * @returns Samples along each edge of the cube.
+ */
+export function atomicGridResolution(orbital, limits) {
+    const { floor, cap } = limits;
+    const parameters = hydrogenicParametersOf(orbital);
+    const innermost = radialNodeRadii(parameters)[0];
+    if (innermost === undefined || !(innermost > 0))
+        return Math.min(floor, cap);
+    const half = atomicGridBox(orbital).size.x / 2;
+    // The samples span the box edge to edge, so `resolution - 1` of them cover
+    // it: a lobe of radius r gets `r (resolution - 1) / half` across its diameter.
+    const needed = Math.ceil((INNER_LOBE_SAMPLES * half) / innermost) + 1;
+    return Math.min(cap, Math.max(floor, needed));
+}
+/** Samples per edge; the cost is the cube of it. */
+const DEFAULT_RESOLUTION = 56;
+/**
+ * Samples the innermost radial lobe is asked to span, edge to edge. Below
+ * about eight, marching cubes turns a sphere into a faceted blob.
+ */
+const INNER_LOBE_SAMPLES = 12;
+/** A tail past this holds too little density to change the surface. */
+const DEFAULT_ENCLOSED_FRACTION = 0.985;
+/** Room for the surface to close before the box ends. */
+const DEFAULT_PADDING = 1.15;
+//# sourceMappingURL=atomicGrid.js.map

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

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

@@ -0,0 +1,97 @@
+/**
+ * Every orbital of one element, assembled from the four parts that describe it.
+ *
+ * The configuration says which subshells hold electrons, Slater's rules say how
+ * strongly each is bound, the hydrogen-like radial function gives it a size and
+ * its radial nodes, and a real spherical harmonic gives it a shape. This module
+ * is only the join — it computes nothing itself, which is what keeps each of
+ * those four testable on its own.
+ *
+ * Electrons inside a subshell are spread by Hund's rule: every orbital of the
+ * subshell takes one before any takes a second. That is why nitrogen shows
+ * three singly-occupied 2p orbitals and oxygen one pair and two singles.
+ */
+import type { HydrogenicParameters } from './hydrogenic.ts';
+import type { RealHarmonic } from './realHarmonics.ts';
+/** One atomic orbital of one element: a shape, a size and an occupancy. */
+export interface AtomicOrbital {
+    /** Url-safe and unique within the element, e.g. `3dx2-y2`. */
+    id: string;
+    n: number;
+    /** Angular momentum quantum number: 0 = s, 1 = p, 2 = d, 3 = f. */
+    l: number;
+    /** Which of the `2ℓ + 1` real harmonics of the subshell. */
+    harmonic: RealHarmonic;
+    /** Subshell name without the subscript, e.g. `3d`. */
+    shell: string;
+    /** Electrons in this one orbital: 0, 1 or 2, after Hund's rule. */
+    electrons: number;
+    /** Electrons in the whole subshell. */
+    subshellElectrons: number;
+    /** Effective nuclear charge from Slater's rules. */
+    effectiveCharge: number;
+    /** Shielding `S` those rules produced. */
+    shielding: number;
+    /** `−13.6 Z_eff²/n²`, electronvolts. */
+    energy: number;
+    /** `n − ℓ − 1` spheres on which the wavefunction changes sign. */
+    radialNodes: number;
+    /** ℓ planes or cones on which it changes sign. */
+    angularNodes: number;
+    /** `⟨r⟩`, ångström. */
+    meanRadius: number;
+    /** True when the subshell is empty in the ground state. */
+    isVirtual: boolean;
+    /** True when this is the outermost occupied shell. */
+    isValence: boolean;
+}
+/** Options for {@link atomicOrbitalsOf}. */
+export interface AtomicOrbitalOptions {
+    /**
+     * Highest principal quantum number to include. Defaults to one shell past
+     * the outermost occupied one, and never below 4 — a hydrogen atom whose list
+     * stopped at 2p would be missing exactly the 3d and 4f pictures it is famous
+     * for.
+     * @default max(4, outermost occupied n + 1), capped at 7
+     */
+    maximumShell?: number;
+}
+/**
+ * Every orbital of an element, in Madelung (roughly energetic) order.
+ * @param atomicNumber - Proton count, 1 to 118.
+ * @param options - See {@link AtomicOrbitalOptions}.
+ * @returns The orbitals, occupied ones first in filling order and the empty
+ * ones after them in the same order.
+ * @throws {Error} When the atomic number is outside the periodic table.
+ */
+export declare function atomicOrbitalsOf(atomicNumber: number, options?: AtomicOrbitalOptions): AtomicOrbital[];
+/**
+ * Find one orbital of an element by its id.
+ * @param orbitals - What {@link atomicOrbitalsOf} returned.
+ * @param id - Orbital id, e.g. `2px`.
+ * @returns The orbital, or `null` when the id names none.
+ */
+export declare function findAtomicOrbital(orbitals: readonly AtomicOrbital[], id: string): AtomicOrbital | null;
+/**
+ * The hydrogen-like parameters an orbital is drawn from.
+ * @param orbital - The orbital.
+ * @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
+ * is about.
+ * @param orbitals - What {@link atomicOrbitalsOf} returned.
+ * @returns Its id, or `null` when the list is empty.
+ */
+export declare function defaultOrbitalId(orbitals: readonly AtomicOrbital[]): string | null;
+//# sourceMappingURL=atomicOrbitals.d.ts.map

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

@@ -0,0 +1 @@
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package/lib/orbital/core/atomicOrbitals.js

@@ -0,0 +1,135 @@
+/**
+ * Every orbital of one element, assembled from the four parts that describe it.
+ *
+ * The configuration says which subshells hold electrons, Slater's rules say how
+ * strongly each is bound, the hydrogen-like radial function gives it a size and
+ * its radial nodes, and a real spherical harmonic gives it a shape. This module
+ * is only the join — it computes nothing itself, which is what keeps each of
+ * those four testable on its own.
+ *
+ * Electrons inside a subshell are spread by Hund's rule: every orbital of the
+ * subshell takes one before any takes a second. That is why nitrogen shows
+ * three singly-occupied 2p orbitals and oxygen one pair and two singles.
+ */
+import { MADELUNG_ORDER, configurationOf, subshellLabel, } from "./electronConfiguration.js";
+import { meanRadius, orbitalEnergy, radialNodeCount } from "./hydrogenic.js";
+import { MINIMUM_CHARGE, defaultMaximumShell, hundDistribution, outermostShell, withoutOutermostElectron, } from "./occupancy.js";
+import { harmonicsOf, subshellLetter } from "./realHarmonics.js";
+import { slaterScreening } from "./screening.js";
+/**
+ * Every orbital of an element, in Madelung (roughly energetic) order.
+ * @param atomicNumber - Proton count, 1 to 118.
+ * @param options - See {@link AtomicOrbitalOptions}.
+ * @returns The orbitals, occupied ones first in filling order and the empty
+ * ones after them in the same order.
+ * @throws {Error} When the atomic number is outside the periodic table.
+ */
+export function atomicOrbitalsOf(atomicNumber, options = {}) {
+    const configuration = configurationOf(atomicNumber);
+    const valenceShell = outermostShell(configuration);
+    const { maximumShell = defaultMaximumShell(valenceShell) } = options;
+    const occupancies = new Map();
+    for (const entry of configuration) {
+        occupancies.set(`${entry.n}.${entry.l}`, entry.electrons);
+    }
+    const promoted = withoutOutermostElectron(configuration);
+    const orbitals = [];
+    for (const subshell of MADELUNG_ORDER) {
+        if (subshell.n > maximumShell)
+            continue;
+        const subshellElectrons = occupancies.get(`${subshell.n}.${subshell.l}`) ?? 0;
+        // An empty orbital is the one an electron would be *promoted* into, so the
+        // electron doing the promoting is not also left behind to screen it. This
+        // is what makes hydrogen's 3s and 4f come out as the exact hydrogen
+        // orbitals every textbook draws, rather than as unbound ones: screened by
+        // its own single electron, hydrogen's 3s would see a nuclear charge of zero.
+        const screening = slaterScreening(atomicNumber, subshellElectrons === 0 ? promoted : configuration, subshell);
+        // Slater's rules can still over-screen a far virtual orbital; a charge at
+        // or below zero has no bound radial function at all.
+        const charge = Math.max(screening.effectiveCharge, MINIMUM_CHARGE);
+        const parameters = {
+            n: subshell.n,
+            l: subshell.l,
+            charge,
+        };
+        const harmonics = harmonicsOf(subshell.l);
+        const spread = hundDistribution(subshellElectrons, harmonics.length);
+        for (let index = 0; index < harmonics.length; index++) {
+            const harmonic = harmonics[index];
+            orbitals.push({
+                id: orbitalId(subshell.n, subshell.l, harmonic),
+                n: subshell.n,
+                l: subshell.l,
+                harmonic,
+                shell: subshellLabel(subshell),
+                electrons: spread[index],
+                subshellElectrons,
+                effectiveCharge: charge,
+                shielding: screening.shielding,
+                energy: orbitalEnergy(parameters),
+                radialNodes: radialNodeCount(parameters),
+                angularNodes: subshell.l,
+                meanRadius: meanRadius(parameters),
+                isVirtual: subshellElectrons === 0,
+                isValence: subshellElectrons > 0 && subshell.n === valenceShell,
+            });
+        }
+    }
+    return orbitals;
+}
+/**
+ * Find one orbital of an element by its id.
+ * @param orbitals - What {@link atomicOrbitalsOf} returned.
+ * @param id - Orbital id, e.g. `2px`.
+ * @returns The orbital, or `null` when the id names none.
+ */
+export function findAtomicOrbital(orbitals, id) {
+    for (const orbital of orbitals) {
+        if (orbital.id === id)
+            return orbital;
+    }
+    return null;
+}
+/**
+ * The hydrogen-like parameters an orbital is drawn from.
+ * @param orbital - The orbital.
+ * @returns Its principal quantum number, ℓ and effective charge.
+ */
+export function hydrogenicParametersOf(orbital) {
+    return { n: orbital.n, l: orbital.l, charge: orbital.effectiveCharge };
+}
+/**
+ * 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 function orbitalId(n, l, harmonic) {
+    return `${n}${subshellLetter(l)}${harmonic.key}`;
+}
+/**
+ * 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
+ * is about.
+ * @param orbitals - What {@link atomicOrbitalsOf} returned.
+ * @returns Its id, or `null` when the list is empty.
+ */
+export function defaultOrbitalId(orbitals) {
+    let candidate = null;
+    for (const orbital of orbitals) {
+        if (orbital.electrons === 0)
+            continue;
+        if (candidate === null) {
+            candidate = orbital;
+        }
+        else if (orbital.n > candidate.n) {
+            candidate = orbital;
+        }
+        else if (orbital.n === candidate.n && orbital.l > candidate.l) {
+            candidate = orbital;
+        }
+    }
+    return (candidate ?? orbitals[0])?.id ?? null;
+}
+//# sourceMappingURL=atomicOrbitals.js.map

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

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

@@ -0,0 +1,33 @@
+/**
+ * The two physical constants the orbital maths is written in, and the units
+ * everything else here follows.
+ *
+ * Distances are **ångström** and amplitudes **Å^(-3/2)** throughout, so
+ * `∫|ψ|² dV` over a grid measured in ångström is one and nothing has to be
+ * converted on the way to a renderer. The Bohr radius therefore appears exactly
+ * once, in `hydrogenic.ts`.
+ */
+/** The Bohr radius in ångström (CODATA 2018). */
+export declare const BOHR_IN_ANGSTROM = 0.529177210903;
+/** One rydberg in electronvolts (CODATA 2018). */
+export declare const RYDBERG_ELECTRONVOLTS = 13.605693122994;
+/**
+ * Share of an orbital's weight the default isosurface encloses.
+ *
+ * 0.85 is the contour a textbook draws: tight enough that the lobes are
+ * separate shapes, loose enough that the outer one of a 3s is still there.
+ */
+export declare const ENCLOSED_WEIGHT = 0.85;
+/**
+ * A point in space, ångström.
+ *
+ * Declared here rather than taken from a geometry package: three numbers are
+ * not worth a dependency, and this one crosses a worker boundary as a plain
+ * object.
+ */
+export interface Vec3 {
+    x: number;
+    y: number;
+    z: number;
+}
+//# sourceMappingURL=constants.d.ts.map

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

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