react-cheminfo 0.1.0 → 0.3.0

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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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

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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

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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

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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 @@
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