react-cheminfo 0.2.0 → 0.4.0

package/lib/orbital/core/constants.js

@@ -0,0 +1,21 @@
+/**
+ * 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 const BOHR_IN_ANGSTROM = 0.529_177_210_903;
+/** One rydberg in electronvolts (CODATA 2018). */
+export const RYDBERG_ELECTRONVOLTS = 13.605_693_122_994;
+/**
+ * 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 const ENCLOSED_WEIGHT = 0.85;
+//# sourceMappingURL=constants.js.map

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

@@ -0,0 +1 @@
+{"version":3,"file":"constants.js","sourceRoot":"","sources":["../../../src/orbital/core/constants.ts"],"names":[],"mappings":"AAAA;;;;;;;;GAQG;AAEH,iDAAiD;AACjD,MAAM,CAAC,MAAM,gBAAgB,GAAG,iBAAiB,CAAC;AAElD,kDAAkD;AAClD,MAAM,CAAC,MAAM,qBAAqB,GAAG,kBAAkB,CAAC;AAExD;;;;;GAKG;AACH,MAAM,CAAC,MAAM,eAAe,GAAG,IAAI,CAAC"}

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

@@ -0,0 +1,106 @@
+/**
+ * Ground-state electron configurations, by the Aufbau principle and the twenty
+ * elements that ignore it.
+ *
+ * Subshells fill in Madelung order — increasing `n + ℓ`, and increasing `n`
+ * within a tie — which is why 4s fills before 3d. That rule gets 98 of the 118
+ * elements right; the rest are measured, not derived, and live in
+ * {@link ELEMENT_ANOMALIES}. Chromium is the canonical one: Aufbau predicts
+ * `[Ar]3d⁴4s²` and the atom is `[Ar]3d⁵4s¹`.
+ *
+ * Configurations are returned sorted by `n` then `ℓ`, the order a textbook
+ * writes them in — `[Ar]3d⁵4s¹`, not `[Ar]4s¹3d⁵`.
+ */
+/** One subshell, e.g. `{ n: 3, l: 2 }` for 3d. */
+export interface Subshell {
+    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 {
+    electrons: number;
+}
+/** 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
+ * orbitals come from.
+ */
+export declare const MADELUNG_ORDER: Subshell[];
+/**
+ * How many electrons a subshell holds: `2(2ℓ + 1)`.
+ * @param l - Angular momentum quantum number.
+ * @returns The capacity, `2(2ℓ + 1)`.
+ */
+export declare function subshellCapacity(l: number): number;
+/**
+ * The measured ground states that Madelung order gets wrong, as the occupancy
+ * beyond the preceding noble gas.
+ *
+ * Half-filled and filled d shells are unusually stable, which is the story for
+ * Cr, Cu, Mo, Ag, Au and Gd; the early actinides are relativistic and 6d/5f sit
+ * almost on top of each other. Configurations past lawrencium are calculated
+ * rather than observed, so nothing beyond Z = 103 is listed here.
+ */
+export declare const ELEMENT_ANOMALIES: Record<number, SubshellOccupancy[]>;
+/**
+ * The ground-state configuration of a neutral atom.
+ * @param atomicNumber - Proton count, 1 to 118.
+ * @returns Its occupied subshells, sorted by `n` then `ℓ`.
+ * @throws {Error} When the atomic number is outside the table.
+ */
+export declare function configurationOf(atomicNumber: number): SubshellOccupancy[];
+/**
+ * Whether an element's ground state departs from Madelung order.
+ * @param atomicNumber - Proton count.
+ * @returns True for the twenty listed in {@link ELEMENT_ANOMALIES}.
+ */
+export declare function isAnomalous(atomicNumber: number): boolean;
+/**
+ * What Madelung order alone predicts, so the UI can show the two side by side.
+ * @param atomicNumber - Proton count, 1 to 118.
+ * @returns The predicted occupied subshells, sorted by `n` then `ℓ`.
+ */
+export declare function aufbauConfigurationOf(atomicNumber: number): SubshellOccupancy[];
+/**
+ * The noble gas a configuration is abbreviated against.
+ * @param atomicNumber - Proton count.
+ * @returns The largest noble gas strictly below it, or 0 for hydrogen and
+ * helium, which are written out in full.
+ */
+export declare function coreAtomicNumber(atomicNumber: number): number;
+/**
+ * Write a configuration the way a textbook does.
+ * @param occupancies - Subshells to write, in the order they should appear.
+ * @returns A string such as `1s² 2s² 2p⁶`.
+ */
+export declare function formatConfiguration(occupancies: readonly SubshellOccupancy[]): string;
+/**
+ * Write one subshell, e.g. `3d⁵`.
+ * @param occupancy - The subshell and its electron count.
+ * @returns The label with a superscript electron count.
+ */
+export declare function formatOccupancy(occupancy: SubshellOccupancy): string;
+/**
+ * Write one subshell without its electron count, e.g. `3d`.
+ * @param subshell - The subshell.
+ * @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

@@ -0,0 +1 @@
+{"version":3,"file":"electronConfiguration.d.ts","sourceRoot":"","sources":["../../../src/orbital/core/electronConfiguration.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;GAYG;AAIH,kDAAkD;AAClD,MAAM,WAAW,QAAQ;IACvB,CAAC,EAAE,MAAM,CAAC;IACV,mEAAmE;IACnE,CAAC,EAAE,MAAM,CAAC;CACX;AAED,mDAAmD;AACnD,MAAM,WAAW,iBAAkB,SAAQ,QAAQ;IACjD,SAAS,EAAE,MAAM,CAAC;CACnB;AAKD,0DAA0D;AAC1D,eAAO,MAAM,qBAAqB,MAAM,CAAC;AAEzC,mFAAmF;AACnF,eAAO,MAAM,WAAW,EAAE,SAAS,MAAM,EAAiC,CAAC;AAE3E;;;;GAIG;AACH,wBAAgB,kBAAkB,CAAC,YAAY,EAAE,MAAM,GAAG,IAAI,CAQ7D;AAED;;;;GAIG;AACH,eAAO,MAAM,cAAc,EAAE,QAAQ,EAAyB,CAAC;AAE/D;;;;GAIG;AACH,wBAAgB,gBAAgB,CAAC,CAAC,EAAE,MAAM,GAAG,MAAM,CAElD;AAED;;;;;;;;GAQG;AACH,eAAO,MAAM,iBAAiB,EAAE,MAAM,CAAC,MAAM,EAAE,iBAAiB,EAAE,CAqBjE,CAAC;AAEF;;;;;GAKG;AACH,wBAAgB,eAAe,CAAC,YAAY,EAAE,MAAM,GAAG,iBAAiB,EAAE,CASzE;AAED;;;;GAIG;AACH,wBAAgB,WAAW,CAAC,YAAY,EAAE,MAAM,GAAG,OAAO,CAEzD;AAED;;;;GAIG;AACH,wBAAgB,qBAAqB,CACnC,YAAY,EAAE,MAAM,GACnB,iBAAiB,EAAE,CAErB;AAED;;;;;GAKG;AACH,wBAAgB,gBAAgB,CAAC,YAAY,EAAE,MAAM,GAAG,MAAM,CAO7D;AAED;;;;GAIG;AACH,wBAAgB,mBAAmB,CACjC,WAAW,EAAE,SAAS,iBAAiB,EAAE,GACxC,MAAM,CAIR;AAED;;;;GAIG;AACH,wBAAgB,eAAe,CAAC,SAAS,EAAE,iBAAiB,GAAG,MAAM,CAEpE;AAED;;;;GAIG;AACH,wBAAgB,aAAa,CAAC,QAAQ,EAAE,QAAQ,GAAG,MAAM,CAExD;AAED;;;;GAIG;AACH,wBAAgB,WAAW,CAAC,KAAK,EAAE,MAAM,GAAG,MAAM,CAMjD"}

package/lib/orbital/core/electronConfiguration.js

@@ -0,0 +1,207 @@
+/**
+ * Ground-state electron configurations, by the Aufbau principle and the twenty
+ * elements that ignore it.
+ *
+ * Subshells fill in Madelung order — increasing `n + ℓ`, and increasing `n`
+ * within a tie — which is why 4s fills before 3d. That rule gets 98 of the 118
+ * elements right; the rest are measured, not derived, and live in
+ * {@link ELEMENT_ANOMALIES}. Chromium is the canonical one: Aufbau predicts
+ * `[Ar]3d⁴4s²` and the atom is `[Ar]3d⁵4s¹`.
+ *
+ * Configurations are returned sorted by `n` then `ℓ`, the order a textbook
+ * writes them in — `[Ar]3d⁵4s¹`, not `[Ar]4s¹3d⁵`.
+ */
+import { subshellLetter } from "./realHarmonics.js";
+/** No known element occupies a shell above n = 7. */
+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. */
+export const NOBLE_GASES = [2, 10, 18, 36, 54, 86, 118];
+/**
+ * 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 function assertAtomicNumber(atomicNumber) {
+    if (!Number.isInteger(atomicNumber) ||
+        atomicNumber < 1 ||
+        atomicNumber > HIGHEST_ATOMIC_NUMBER) {
+        throw new RangeError(`no element with atomic number ${atomicNumber}`);
+    }
+}
+/**
+ * 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
+ * orbitals come from.
+ */
+export const MADELUNG_ORDER = buildMadelungOrder();
+/**
+ * How many electrons a subshell holds: `2(2ℓ + 1)`.
+ * @param l - Angular momentum quantum number.
+ * @returns The capacity, `2(2ℓ + 1)`.
+ */
+export function subshellCapacity(l) {
+    return 2 * (2 * l + 1);
+}
+/**
+ * The measured ground states that Madelung order gets wrong, as the occupancy
+ * beyond the preceding noble gas.
+ *
+ * Half-filled and filled d shells are unusually stable, which is the story for
+ * Cr, Cu, Mo, Ag, Au and Gd; the early actinides are relativistic and 6d/5f sit
+ * almost on top of each other. Configurations past lawrencium are calculated
+ * 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)],
+};
+/**
+ * The ground-state configuration of a neutral atom.
+ * @param atomicNumber - Proton count, 1 to 118.
+ * @returns Its occupied subshells, sorted by `n` then `ℓ`.
+ * @throws {Error} When the atomic number is outside the table.
+ */
+export function configurationOf(atomicNumber) {
+    assertAtomicNumber(atomicNumber);
+    const anomaly = ELEMENT_ANOMALIES[atomicNumber];
+    if (anomaly === undefined)
+        return sortByShell(aufbauFill(atomicNumber));
+    const core = coreAtomicNumber(atomicNumber);
+    return sortByShell([
+        ...aufbauFill(core),
+        ...anomaly.map((entry) => ({ ...entry })),
+    ]);
+}
+/**
+ * Whether an element's ground state departs from Madelung order.
+ * @param atomicNumber - Proton count.
+ * @returns True for the twenty listed in {@link ELEMENT_ANOMALIES}.
+ */
+export function isAnomalous(atomicNumber) {
+    return atomicNumber in ELEMENT_ANOMALIES;
+}
+/**
+ * What Madelung order alone predicts, so the UI can show the two side by side.
+ * @param atomicNumber - Proton count, 1 to 118.
+ * @returns The predicted occupied subshells, sorted by `n` then `ℓ`.
+ */
+export function aufbauConfigurationOf(atomicNumber) {
+    return sortByShell(aufbauFill(atomicNumber));
+}
+/**
+ * The noble gas a configuration is abbreviated against.
+ * @param atomicNumber - Proton count.
+ * @returns The largest noble gas strictly below it, or 0 for hydrogen and
+ * helium, which are written out in full.
+ */
+export function coreAtomicNumber(atomicNumber) {
+    let core = 0;
+    for (const noble of NOBLE_GASES) {
+        if (noble >= atomicNumber)
+            break;
+        core = noble;
+    }
+    return core;
+}
+/**
+ * Write a configuration the way a textbook does.
+ * @param occupancies - Subshells to write, in the order they should appear.
+ * @returns A string such as `1s² 2s² 2p⁶`.
+ */
+export function formatConfiguration(occupancies) {
+    const parts = [];
+    for (const occupancy of occupancies)
+        parts.push(formatOccupancy(occupancy));
+    return parts.join(' ');
+}
+/**
+ * Write one subshell, e.g. `3d⁵`.
+ * @param occupancy - The subshell and its electron count.
+ * @returns The label with a superscript electron count.
+ */
+export function formatOccupancy(occupancy) {
+    return `${subshellLabel(occupancy)}${superscript(occupancy.electrons)}`;
+}
+/**
+ * Write one subshell without its electron count, e.g. `3d`.
+ * @param subshell - The subshell.
+ * @returns The principal quantum number followed by the subshell letter.
+ */
+export function subshellLabel(subshell) {
+    return `${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) {
+    return { n, l, electrons };
+}
+/**
+ * Fill `count` electrons into {@link MADELUNG_ORDER}, lowest subshell first.
+ * @param count - Electrons to place.
+ * @returns The filled subshells, in Madelung order.
+ */
+function aufbauFill(count) {
+    const filled = [];
+    let left = count;
+    for (const subshell of MADELUNG_ORDER) {
+        if (left <= 0)
+            break;
+        const electrons = Math.min(left, subshellCapacity(subshell.l));
+        filled.push({ n: subshell.n, l: subshell.l, electrons });
+        left -= electrons;
+    }
+    return filled;
+}
+function sortByShell(occupancies) {
+    return occupancies.toSorted((first, second) => first.n === second.n ? first.l - second.l : first.n - second.n);
+}
+/**
+ * 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.
+ * @returns The subshells, in filling order.
+ */
+function buildMadelungOrder() {
+    const order = [];
+    for (let sum = 1; sum <= 10; sum++) {
+        for (let l = Math.min(3, Math.ceil(sum / 2) - 1); l >= 0; l--) {
+            const n = sum - l;
+            if (n > MAXIMUM_PRINCIPAL_NUMBER || n <= l)
+                continue;
+            order.push({ n, l });
+        }
+    }
+    return order;
+}
+//# sourceMappingURL=electronConfiguration.js.map

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

@@ -0,0 +1 @@
+{"version":3,"file":"electronConfiguration.js","sourceRoot":"","sources":["../../../src/orbital/core/electronConfiguration.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;GAYG;AAEH,OAAO,EAAE,cAAc,EAAE,MAAM,oBAAoB,CAAC;AAcpD,qDAAqD;AACrD,MAAM,wBAAwB,GAAG,CAAC,CAAC;AAEnC,0DAA0D;AAC1D,MAAM,CAAC,MAAM,qBAAqB,GAAG,GAAG,CAAC;AAEzC,mFAAmF;AACnF,MAAM,CAAC,MAAM,WAAW,GAAsB,CAAC,CAAC,EAAE,EAAE,EAAE,EAAE,EAAE,EAAE,EAAE,EAAE,EAAE,EAAE,EAAE,GAAG,CAAC,CAAC;AAE3E;;;;GAIG;AACH,MAAM,UAAU,kBAAkB,CAAC,YAAoB;IACrD,IACE,CAAC,MAAM,CAAC,SAAS,CAAC,YAAY,CAAC;QAC/B,YAAY,GAAG,CAAC;QAChB,YAAY,GAAG,qBAAqB,EACpC,CAAC;QACD,MAAM,IAAI,UAAU,CAAC,iCAAiC,YAAY,EAAE,CAAC,CAAC;IACxE,CAAC;AACH,CAAC;AAED;;;;GAIG;AACH,MAAM,CAAC,MAAM,cAAc,GAAe,kBAAkB,EAAE,CAAC;AAE/D;;;;GAIG;AACH,MAAM,UAAU,gBAAgB,CAAC,CAAS;IACxC,OAAO,CAAC,GAAG,CAAC,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC,CAAC;AACzB,CAAC;AAED;;;;;;;;GAQG;AACH,MAAM,CAAC,MAAM,iBAAiB,GAAwC;IACpE,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;IAC5B,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;IAC7B,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;IAC5B,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;IAC5B,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;IAC5B,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;IAC5B,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC;IACjB,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;IAC7B,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;IAC5B,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;IACxC,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;IACxC,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;IACzC,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;IAC1C,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;IAC5B,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;IAC5B,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;IACxC,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;IACxC,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;IACxC,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;IACxC,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;CAC3C,CAAC;AAEF;;;;;GAKG;AACH,MAAM,UAAU,eAAe,CAAC,YAAoB;IAClD,kBAAkB,CAAC,YAAY,CAAC,CAAC;IACjC,MAAM,OAAO,GAAG,iBAAiB,CAAC,YAAY,CAAC,CAAC;IAChD,IAAI,OAAO,KAAK,SAAS;QAAE,OAAO,WAAW,CAAC,UAAU,CAAC,YAAY,CAAC,CAAC,CAAC;IACxE,MAAM,IAAI,GAAG,gBAAgB,CAAC,YAAY,CAAC,CAAC;IAC5C,OAAO,WAAW,CAAC;QACjB,GAAG,UAAU,CAAC,IAAI,CAAC;QACnB,GAAG,OAAO,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,CAAC,EAAE,GAAG,KAAK,EAAE,CAAC,CAAC;KAC1C,CAAC,CAAC;AACL,CAAC;AAED;;;;GAIG;AACH,MAAM,UAAU,WAAW,CAAC,YAAoB;IAC9C,OAAO,YAAY,IAAI,iBAAiB,CAAC;AAC3C,CAAC;AAED;;;;GAIG;AACH,MAAM,UAAU,qBAAqB,CACnC,YAAoB;IAEpB,OAAO,WAAW,CAAC,UAAU,CAAC,YAAY,CAAC,CAAC,CAAC;AAC/C,CAAC;AAED;;;;;GAKG;AACH,MAAM,UAAU,gBAAgB,CAAC,YAAoB;IACnD,IAAI,IAAI,GAAG,CAAC,CAAC;IACb,KAAK,MAAM,KAAK,IAAI,WAAW,EAAE,CAAC;QAChC,IAAI,KAAK,IAAI,YAAY;YAAE,MAAM;QACjC,IAAI,GAAG,KAAK,CAAC;IACf,CAAC;IACD,OAAO,IAAI,CAAC;AACd,CAAC;AAED;;;;GAIG;AACH,MAAM,UAAU,mBAAmB,CACjC,WAAyC;IAEzC,MAAM,KAAK,GAAa,EAAE,CAAC;IAC3B,KAAK,MAAM,SAAS,IAAI,WAAW;QAAE,KAAK,CAAC,IAAI,CAAC,eAAe,CAAC,SAAS,CAAC,CAAC,CAAC;IAC5E,OAAO,KAAK,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;AACzB,CAAC;AAED;;;;GAIG;AACH,MAAM,UAAU,eAAe,CAAC,SAA4B;IAC1D,OAAO,GAAG,aAAa,CAAC,SAAS,CAAC,GAAG,WAAW,CAAC,SAAS,CAAC,SAAS,CAAC,EAAE,CAAC;AAC1E,CAAC;AAED;;;;GAIG;AACH,MAAM,UAAU,aAAa,CAAC,QAAkB;IAC9C,OAAO,GAAG,QAAQ,CAAC,CAAC,GAAG,cAAc,CAAC,QAAQ,CAAC,CAAC,CAAC,EAAE,CAAC;AACtD,CAAC;AAED;;;;GAIG;AACH,MAAM,UAAU,WAAW,CAAC,KAAa;IACvC,IAAI,IAAI,GAAG,EAAE,CAAC;IACd,KAAK,MAAM,KAAK,IAAI,MAAM,CAAC,KAAK,CAAC,EAAE,CAAC;QAClC,IAAI,IAAI,kBAAkB,CAAC,MAAM,CAAC,KAAK,CAAC,CAAC,IAAI,KAAK,CAAC;IACrD,CAAC;IACD,OAAO,IAAI,CAAC;AACd,CAAC;AAED,MAAM,kBAAkB,GAAG,CAAC,GAAG,EAAE,GAAG,EAAE,GAAG,EAAE,GAAG,EAAE,GAAG,EAAE,GAAG,EAAE,GAAG,EAAE,GAAG,EAAE,GAAG,EAAE,GAAG,CAAC,CAAC;AAE9E,SAAS,CAAC,CAAC,CAAS,EAAE,CAAS,EAAE,SAAiB;IAChD,OAAO,EAAE,CAAC,EAAE,CAAC,EAAE,SAAS,EAAE,CAAC;AAC7B,CAAC;AAED;;;;GAIG;AACH,SAAS,UAAU,CAAC,KAAa;IAC/B,MAAM,MAAM,GAAwB,EAAE,CAAC;IACvC,IAAI,IAAI,GAAG,KAAK,CAAC;IACjB,KAAK,MAAM,QAAQ,IAAI,cAAc,EAAE,CAAC;QACtC,IAAI,IAAI,IAAI,CAAC;YAAE,MAAM;QACrB,MAAM,SAAS,GAAG,IAAI,CAAC,GAAG,CAAC,IAAI,EAAE,gBAAgB,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,CAAC;QAC/D,MAAM,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,QAAQ,CAAC,CAAC,EAAE,CAAC,EAAE,QAAQ,CAAC,CAAC,EAAE,SAAS,EAAE,CAAC,CAAC;QACzD,IAAI,IAAI,SAAS,CAAC;IACpB,CAAC;IACD,OAAO,MAAM,CAAC;AAChB,CAAC;AAED,SAAS,WAAW,CAAC,WAAgC;IACnD,OAAO,WAAW,CAAC,QAAQ,CAAC,CAAC,KAAK,EAAE,MAAM,EAAE,EAAE,CAC5C,KAAK,CAAC,CAAC,KAAK,MAAM,CAAC,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,GAAG,MAAM,CAAC,CAAC,CAC/D,CAAC;AACJ,CAAC;AAED;;;;;GAKG;AACH,SAAS,kBAAkB;IACzB,MAAM,KAAK,GAAe,EAAE,CAAC;IAC7B,KAAK,IAAI,GAAG,GAAG,CAAC,EAAE,GAAG,IAAI,EAAE,EAAE,GAAG,EAAE,EAAE,CAAC;QACnC,KAAK,IAAI,CAAC,GAAG,IAAI,CAAC,GAAG,CAAC,CAAC,EAAE,IAAI,CAAC,IAAI,CAAC,GAAG,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC;YAC9D,MAAM,CAAC,GAAG,GAAG,GAAG,CAAC,CAAC;YAClB,IAAI,CAAC,GAAG,wBAAwB,IAAI,CAAC,IAAI,CAAC;gBAAE,SAAS;YACrD,KAAK,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;QACvB,CAAC;IACH,CAAC;IACD,OAAO,KAAK,CAAC;AACf,CAAC"}

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

@@ -0,0 +1,60 @@
+/**
+ * Sampling a wavefunction onto a dense scalar field for the isosurface renderer.
+ *
+ * The memory order is a hard contract with molstar: `Tensor.Space([nx, ny, nz],
+ * [0, 1, 2])` reads `dataOffset = x·ny·nz + y·nz + z`, so **z varies fastest**.
+ * The loops below are written in exactly that order and
+ * {@link gridIndex} is the single place the arithmetic is spelled out.
+ */
+import type { Vec3 } from './constants.ts';
+/** An axis-aligned sampling box, ångström. */
+export interface GridBox {
+    /** Lowest corner. */
+    origin: Vec3;
+    /** Edge lengths along x, y and z. */
+    size: Vec3;
+}
+/**
+ * A wavefunction, sampled at one point.
+ * @param x - Offset from the origin along x, ångström.
+ * @param y - Offset along y.
+ * @param z - Offset along z.
+ * @returns The amplitude, Å^(-3/2).
+ */
+export type OrbitalEvaluator = (x: number, y: number, z: number) => number;
+/** A sampled scalar field plus the statistics an isovalue is chosen from. */
+export interface OrbitalGrid {
+    /** `nx·ny·nz` samples, z varying fastest. */
+    data: Float32Array;
+    /** `[nx, ny, nz]`. */
+    dimensions: [number, number, number];
+    /** Position of sample `(0, 0, 0)`, ångström. */
+    origin: Vec3;
+    /** Distance between neighbouring samples on every axis, ångström. */
+    spacing: number;
+    min: number;
+    max: number;
+    mean: number;
+    /** Population standard deviation of the samples. */
+    sigma: number;
+}
+/**
+ * Sample a wavefunction over a box.
+ * @param evaluate - the wavefunction, cartesian ångström in, amplitude out.
+ * @param box - the region to cover.
+ * @param resolution - samples along the longest edge; the spacing it implies is
+ * used on all three axes, so the voxels stay cubic.
+ * @returns the field, its layout and its single-pass statistics.
+ * @throws {Error} when `resolution` is below 2 or the box has no volume.
+ */
+export declare function evaluateGrid(evaluate: OrbitalEvaluator, box: GridBox, resolution: number): OrbitalGrid;
+/**
+ * Flat offset of a sample, the layout molstar expects.
+ * @param dimensions - `[nx, ny, nz]` of the grid.
+ * @param indexX - sample index along x.
+ * @param indexY - sample index along y.
+ * @param indexZ - sample index along z, the fastest-varying axis.
+ * @returns the index into {@link OrbitalGrid.data}.
+ */
+export declare function gridIndex(dimensions: [number, number, number], indexX: number, indexY: number, indexZ: number): number;
+//# sourceMappingURL=grid.d.ts.map

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

@@ -0,0 +1 @@
+{"version":3,"file":"grid.d.ts","sourceRoot":"","sources":["../../../src/orbital/core/grid.ts"],"names":[],"mappings":"AAAA;;;;;;;GAOG;AAEH,OAAO,KAAK,EAAE,IAAI,EAAE,MAAM,gBAAgB,CAAC;AAE3C,8CAA8C;AAC9C,MAAM,WAAW,OAAO;IACtB,qBAAqB;IACrB,MAAM,EAAE,IAAI,CAAC;IACb,qCAAqC;IACrC,IAAI,EAAE,IAAI,CAAC;CACZ;AAED;;;;;;GAMG;AACH,MAAM,MAAM,gBAAgB,GAAG,CAAC,CAAC,EAAE,MAAM,EAAE,CAAC,EAAE,MAAM,EAAE,CAAC,EAAE,MAAM,KAAK,MAAM,CAAC;AAE3E,6EAA6E;AAC7E,MAAM,WAAW,WAAW;IAC1B,6CAA6C;IAC7C,IAAI,EAAE,YAAY,CAAC;IACnB,sBAAsB;IACtB,UAAU,EAAE,CAAC,MAAM,EAAE,MAAM,EAAE,MAAM,CAAC,CAAC;IACrC,gDAAgD;IAChD,MAAM,EAAE,IAAI,CAAC;IACb,qEAAqE;IACrE,OAAO,EAAE,MAAM,CAAC;IAChB,GAAG,EAAE,MAAM,CAAC;IACZ,GAAG,EAAE,MAAM,CAAC;IACZ,IAAI,EAAE,MAAM,CAAC;IACb,oDAAoD;IACpD,KAAK,EAAE,MAAM,CAAC;CACf;AAED;;;;;;;;GAQG;AACH,wBAAgB,YAAY,CAC1B,QAAQ,EAAE,gBAAgB,EAC1B,GAAG,EAAE,OAAO,EACZ,UAAU,EAAE,MAAM,GACjB,WAAW,CA8Cb;AAED;;;;;;;GAOG;AACH,wBAAgB,SAAS,CACvB,UAAU,EAAE,CAAC,MAAM,EAAE,MAAM,EAAE,MAAM,CAAC,EACpC,MAAM,EAAE,MAAM,EACd,MAAM,EAAE,MAAM,EACd,MAAM,EAAE,MAAM,GACb,MAAM,CAER"}

package/lib/orbital/core/grid.js

@@ -0,0 +1,81 @@
+/**
+ * Sampling a wavefunction onto a dense scalar field for the isosurface renderer.
+ *
+ * The memory order is a hard contract with molstar: `Tensor.Space([nx, ny, nz],
+ * [0, 1, 2])` reads `dataOffset = x·ny·nz + y·nz + z`, so **z varies fastest**.
+ * The loops below are written in exactly that order and
+ * {@link gridIndex} is the single place the arithmetic is spelled out.
+ */
+/**
+ * Sample a wavefunction over a box.
+ * @param evaluate - the wavefunction, cartesian ångström in, amplitude out.
+ * @param box - the region to cover.
+ * @param resolution - samples along the longest edge; the spacing it implies is
+ * used on all three axes, so the voxels stay cubic.
+ * @returns the field, its layout and its single-pass statistics.
+ * @throws {Error} when `resolution` is below 2 or the box has no volume.
+ */
+export function evaluateGrid(evaluate, box, resolution) {
+    if (resolution < 2) {
+        throw new Error('a grid needs at least 2 samples per axis');
+    }
+    const { origin, size } = box;
+    const longestEdge = Math.max(size.x, size.y, size.z);
+    if (!(longestEdge > 0)) {
+        throw new Error('the sampling box must have a non-zero edge');
+    }
+    const spacing = longestEdge / (resolution - 1);
+    const countX = axisCount(size.x, spacing);
+    const countY = axisCount(size.y, spacing);
+    const countZ = axisCount(size.z, spacing);
+    const data = new Float32Array(countX * countY * countZ);
+    let min = Infinity;
+    let max = -Infinity;
+    let sum = 0;
+    let sumSquares = 0;
+    let index = 0;
+    for (let indexX = 0; indexX < countX; indexX++) {
+        const x = origin.x + indexX * spacing;
+        for (let indexY = 0; indexY < countY; indexY++) {
+            const y = origin.y + indexY * spacing;
+            for (let indexZ = 0; indexZ < countZ; indexZ++) {
+                const value = Math.fround(evaluate(x, y, origin.z + indexZ * spacing));
+                data[index++] = value;
+                if (value < min)
+                    min = value;
+                if (value > max)
+                    max = value;
+                sum += value;
+                sumSquares += value * value;
+            }
+        }
+    }
+    const count = data.length;
+    const mean = sum / count;
+    const variance = sumSquares / count - mean * mean;
+    return {
+        data,
+        dimensions: [countX, countY, countZ],
+        origin: { x: origin.x, y: origin.y, z: origin.z },
+        spacing,
+        min,
+        max,
+        mean,
+        sigma: Math.sqrt(Math.max(variance, 0)),
+    };
+}
+/**
+ * Flat offset of a sample, the layout molstar expects.
+ * @param dimensions - `[nx, ny, nz]` of the grid.
+ * @param indexX - sample index along x.
+ * @param indexY - sample index along y.
+ * @param indexZ - sample index along z, the fastest-varying axis.
+ * @returns the index into {@link OrbitalGrid.data}.
+ */
+export function gridIndex(dimensions, indexX, indexY, indexZ) {
+    return (indexX * dimensions[1] + indexY) * dimensions[2] + indexZ;
+}
+function axisCount(edge, spacing) {
+    return Math.max(2, Math.round(edge / spacing) + 1);
+}
+//# sourceMappingURL=grid.js.map

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

@@ -0,0 +1 @@
+{"version":3,"file":"grid.js","sourceRoot":"","sources":["../../../src/orbital/core/grid.ts"],"names":[],"mappings":"AAAA;;;;;;;GAOG;AAsCH;;;;;;;;GAQG;AACH,MAAM,UAAU,YAAY,CAC1B,QAA0B,EAC1B,GAAY,EACZ,UAAkB;IAElB,IAAI,UAAU,GAAG,CAAC,EAAE,CAAC;QACnB,MAAM,IAAI,KAAK,CAAC,0CAA0C,CAAC,CAAC;IAC9D,CAAC;IACD,MAAM,EAAE,MAAM,EAAE,IAAI,EAAE,GAAG,GAAG,CAAC;IAC7B,MAAM,WAAW,GAAG,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC,EAAE,IAAI,CAAC,CAAC,EAAE,IAAI,CAAC,CAAC,CAAC,CAAC;IACrD,IAAI,CAAC,CAAC,WAAW,GAAG,CAAC,CAAC,EAAE,CAAC;QACvB,MAAM,IAAI,KAAK,CAAC,4CAA4C,CAAC,CAAC;IAChE,CAAC;IACD,MAAM,OAAO,GAAG,WAAW,GAAG,CAAC,UAAU,GAAG,CAAC,CAAC,CAAC;IAC/C,MAAM,MAAM,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC,EAAE,OAAO,CAAC,CAAC;IAC1C,MAAM,MAAM,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC,EAAE,OAAO,CAAC,CAAC;IAC1C,MAAM,MAAM,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC,EAAE,OAAO,CAAC,CAAC;IAC1C,MAAM,IAAI,GAAG,IAAI,YAAY,CAAC,MAAM,GAAG,MAAM,GAAG,MAAM,CAAC,CAAC;IACxD,IAAI,GAAG,GAAG,QAAQ,CAAC;IACnB,IAAI,GAAG,GAAG,CAAC,QAAQ,CAAC;IACpB,IAAI,GAAG,GAAG,CAAC,CAAC;IACZ,IAAI,UAAU,GAAG,CAAC,CAAC;IACnB,IAAI,KAAK,GAAG,CAAC,CAAC;IACd,KAAK,IAAI,MAAM,GAAG,CAAC,EAAE,MAAM,GAAG,MAAM,EAAE,MAAM,EAAE,EAAE,CAAC;QAC/C,MAAM,CAAC,GAAG,MAAM,CAAC,CAAC,GAAG,MAAM,GAAG,OAAO,CAAC;QACtC,KAAK,IAAI,MAAM,GAAG,CAAC,EAAE,MAAM,GAAG,MAAM,EAAE,MAAM,EAAE,EAAE,CAAC;YAC/C,MAAM,CAAC,GAAG,MAAM,CAAC,CAAC,GAAG,MAAM,GAAG,OAAO,CAAC;YACtC,KAAK,IAAI,MAAM,GAAG,CAAC,EAAE,MAAM,GAAG,MAAM,EAAE,MAAM,EAAE,EAAE,CAAC;gBAC/C,MAAM,KAAK,GAAG,IAAI,CAAC,MAAM,CAAC,QAAQ,CAAC,CAAC,EAAE,CAAC,EAAE,MAAM,CAAC,CAAC,GAAG,MAAM,GAAG,OAAO,CAAC,CAAC,CAAC;gBACvE,IAAI,CAAC,KAAK,EAAE,CAAC,GAAG,KAAK,CAAC;gBACtB,IAAI,KAAK,GAAG,GAAG;oBAAE,GAAG,GAAG,KAAK,CAAC;gBAC7B,IAAI,KAAK,GAAG,GAAG;oBAAE,GAAG,GAAG,KAAK,CAAC;gBAC7B,GAAG,IAAI,KAAK,CAAC;gBACb,UAAU,IAAI,KAAK,GAAG,KAAK,CAAC;YAC9B,CAAC;QACH,CAAC;IACH,CAAC;IACD,MAAM,KAAK,GAAG,IAAI,CAAC,MAAM,CAAC;IAC1B,MAAM,IAAI,GAAG,GAAG,GAAG,KAAK,CAAC;IACzB,MAAM,QAAQ,GAAG,UAAU,GAAG,KAAK,GAAG,IAAI,GAAG,IAAI,CAAC;IAClD,OAAO;QACL,IAAI;QACJ,UAAU,EAAE,CAAC,MAAM,EAAE,MAAM,EAAE,MAAM,CAAC;QACpC,MAAM,EAAE,EAAE,CAAC,EAAE,MAAM,CAAC,CAAC,EAAE,CAAC,EAAE,MAAM,CAAC,CAAC,EAAE,CAAC,EAAE,MAAM,CAAC,CAAC,EAAE;QACjD,OAAO;QACP,GAAG;QACH,GAAG;QACH,IAAI;QACJ,KAAK,EAAE,IAAI,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC,QAAQ,EAAE,CAAC,CAAC,CAAC;KACxC,CAAC;AACJ,CAAC;AAED;;;;;;;GAOG;AACH,MAAM,UAAU,SAAS,CACvB,UAAoC,EACpC,MAAc,EACd,MAAc,EACd,MAAc;IAEd,OAAO,CAAC,MAAM,GAAG,UAAU,CAAC,CAAC,CAAC,GAAG,MAAM,CAAC,GAAG,UAAU,CAAC,CAAC,CAAC,GAAG,MAAM,CAAC;AACpE,CAAC;AAED,SAAS,SAAS,CAAC,IAAY,EAAE,OAAe;IAC9C,OAAO,IAAI,CAAC,GAAG,CAAC,CAAC,EAAE,IAAI,CAAC,KAAK,CAAC,IAAI,GAAG,OAAO,CAAC,GAAG,CAAC,CAAC,CAAC;AACrD,CAAC"}

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

@@ -0,0 +1,99 @@
+/**
+ * Hydrogen-like atomic orbitals: the exact one-electron solutions, scaled to an
+ * element by an effective nuclear charge.
+ *
+ * `R(r) = N (2Zr/na₀)^ℓ e^(−Zr/na₀) L^(2ℓ+1)_(n−ℓ−1)(2Zr/na₀)`
+ *
+ * The associated Laguerre polynomial is the whole point. The Slater orbital a
+ * hybridisation model uses is `r^(n−1) e^(−ζr)`, which is **nodeless**: it draws
+ * a 2s exactly like a 1s, only fatter. That is fine for a hybrid lobe, where
+ * only the outer contour is ever seen, and wrong for a picture whose subject is
+ * what an orbital looks like — `n − ℓ − 1` radial nodes and ℓ angular ones is
+ * the first thing a student is asked to count.
+ *
+ * Amplitudes are in Å^(-3/2) and distances in ångström, like everything else
+ * here, so `∫|ψ|² dV` over a grid measured in ångström is 1.
+ */
+/** Which hydrogen-like orbital, and how strongly it is bound. */
+export interface HydrogenicParameters {
+    /** Principal quantum number, 1 and up. */
+    n: number;
+    /** Angular momentum quantum number, 0 to n − 1. */
+    l: number;
+    /** Effective nuclear charge, in units of the elementary charge. */
+    charge: number;
+}
+/**
+ * Radial nodes: spheres on which the wavefunction vanishes and changes sign.
+ * @param parameters - Which orbital.
+ * @returns `n − ℓ − 1`.
+ */
+export declare function radialNodeCount(parameters: HydrogenicParameters): number;
+/**
+ * Mean distance of the electron from the nucleus,
+ * `⟨r⟩ = a₀(3n² − ℓ(ℓ+1)) / 2Z`.
+ * @param parameters - Which orbital.
+ * @returns The expectation value in ångström.
+ */
+export declare function meanRadius(parameters: HydrogenicParameters): number;
+/**
+ * Orbital energy in the hydrogen-like model, `E = −13.6 Z²/n²` eV.
+ * @param parameters - Which orbital.
+ * @returns The energy in electronvolts, always negative.
+ */
+export declare function orbitalEnergy(parameters: HydrogenicParameters): number;
+/**
+ * Build the radial function `R(r)`, with every constant hoisted out so a grid
+ * sweep pays for the exponential and the polynomial only.
+ * @param parameters - Which orbital.
+ * @returns A function taking a distance in ångström and returning Å^(-3/2).
+ * @throws {Error} When the quantum numbers are not a real orbital, i.e. `n < 1` or
+ * `ℓ` outside `0 … n − 1`, or when the charge is not positive.
+ */
+export declare function createRadialFunction(parameters: HydrogenicParameters): (distance: number) => number;
+/**
+ * Evaluate the radial function once.
+ * @param parameters - Which orbital.
+ * @param distance - Distance from the nucleus, ångström.
+ * @returns The radial amplitude, Å^(-3/2).
+ */
+export declare function radialAmplitude(parameters: HydrogenicParameters, distance: number): number;
+/**
+ * Where the radial nodes actually are.
+ *
+ * The `n − ℓ − 1` roots are bracketed by scanning outwards and then bisected,
+ * rather than solved for, because the Laguerre roots have no closed form past
+ * the quadratic and a bisection on a function we already evaluate cannot drift
+ * out of step with what is drawn.
+ * @param parameters - Which orbital.
+ * @param limit - Distance to search out to, ångström. Defaults to a box that
+ * comfortably holds the outermost node.
+ * @returns The node radii in ångström, ascending; empty for a nodeless orbital.
+ */
+export declare function radialNodeRadii(parameters: HydrogenicParameters, limit?: number): number[];
+/**
+ * Smallest sphere holding a given share of the electron.
+ *
+ * Used to size the sampling box: too small clips the orbital at a face, too
+ * large wastes the grid on empty space, and both are visible on screen.
+ * @param parameters - Which orbital.
+ * @param fraction - Share of `∫ r²R² dr` to enclose, between 0 and 1.
+ * @returns The radius in ångström.
+ * @throws {Error} When `fraction` is outside `(0, 1)`.
+ */
+export declare function enclosingRadius(parameters: HydrogenicParameters, fraction: number): number;
+/**
+ * Sample the radial distribution `P(r) = r²R(r)²` — the curve whose zeroes are
+ * the radial nodes and whose area is the electron.
+ * @param parameters - Which orbital.
+ * @param limit - Distance to sample out to, ångström.
+ * @param count - Number of samples, at least 2.
+ * @returns Distances and the amplitude `R`, plus `P`, at each of them.
+ * @throws {Error} When `count` is below 2.
+ */
+export declare function radialProfile(parameters: HydrogenicParameters, limit: number, count: number): {
+    distances: Float64Array;
+    amplitude: Float64Array;
+    density: Float64Array;
+};
+//# sourceMappingURL=hydrogenic.d.ts.map

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

@@ -0,0 +1 @@
+{"version":3,"file":"hydrogenic.d.ts","sourceRoot":"","sources":["../../../src/orbital/core/hydrogenic.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;;;;GAeG;AAUH,iEAAiE;AACjE,MAAM,WAAW,oBAAoB;IACnC,0CAA0C;IAC1C,CAAC,EAAE,MAAM,CAAC;IACV,mDAAmD;IACnD,CAAC,EAAE,MAAM,CAAC;IACV,mEAAmE;IACnE,MAAM,EAAE,MAAM,CAAC;CAChB;AAED;;;;GAIG;AACH,wBAAgB,eAAe,CAAC,UAAU,EAAE,oBAAoB,GAAG,MAAM,CAExE;AAED;;;;;GAKG;AACH,wBAAgB,UAAU,CAAC,UAAU,EAAE,oBAAoB,GAAG,MAAM,CAMnE;AAED;;;;GAIG;AACH,wBAAgB,aAAa,CAAC,UAAU,EAAE,oBAAoB,GAAG,MAAM,CAGtE;AAED;;;;;;;GAOG;AACH,wBAAgB,oBAAoB,CAClC,UAAU,EAAE,oBAAoB,GAC/B,CAAC,QAAQ,EAAE,MAAM,KAAK,MAAM,CAwB9B;AAED;;;;;GAKG;AACH,wBAAgB,eAAe,CAC7B,UAAU,EAAE,oBAAoB,EAChC,QAAQ,EAAE,MAAM,GACf,MAAM,CAER;AAED;;;;;;;;;;;GAWG;AACH,wBAAgB,eAAe,CAC7B,UAAU,EAAE,oBAAoB,EAChC,KAAK,SAA6B,GACjC,MAAM,EAAE,CAmBV;AAED;;;;;;;;;GASG;AACH,wBAAgB,eAAe,CAC7B,UAAU,EAAE,oBAAoB,EAChC,QAAQ,EAAE,MAAM,GACf,MAAM,CA0BR;AAED;;;;;;;;GAQG;AACH,wBAAgB,aAAa,CAC3B,UAAU,EAAE,oBAAoB,EAChC,KAAK,EAAE,MAAM,EACb,KAAK,EAAE,MAAM,GACZ;IAAE,SAAS,EAAE,YAAY,CAAC;IAAC,SAAS,EAAE,YAAY,CAAC;IAAC,OAAO,EAAE,YAAY,CAAA;CAAE,CAc7E"}