react-cheminfo 0.74.0 → 0.75.0

package/lib/ecosystem/core/sites.d.ts.map

@@ -1 +1 @@
-{"version":3,"file":"sites.d.ts","sourceRoot":"","sources":["../../../src/ecosystem/core/sites.ts"],"names":[],"mappings":"AAGA,OAAO,KAAK,EAAE,aAAa,EAAE,UAAU,EAAE,MAAM,YAAY,CAAC;AAE5D,YAAY,EACV,aAAa,EACb,MAAM,EACN,cAAc,EACd,QAAQ,EACR,UAAU,GACX,MAAM,YAAY,CAAC;AAEpB;;;GAGG;AACH,eAAO,MAAM,eAAe,EAAE,SAAS,aAAa,EAqTnD,CAAC;AAEF,+DAA+D;AAC/D,MAAM,WAAW,cAAc;IAC7B;;;;OAIG;IACH,QAAQ,CAAC,EAAE,MAAM,CAAC;CACnB;AAED;;;;;GAKG;AACH,wBAAgB,OAAO,CACrB,IAAI,EAAE,UAAU,EAChB,OAAO,GAAE,cAAmB,GAC3B,MAAM,CAER"}
+{"version":3,"file":"sites.d.ts","sourceRoot":"","sources":["../../../src/ecosystem/core/sites.ts"],"names":[],"mappings":"AAGA,OAAO,KAAK,EAAE,aAAa,EAAE,UAAU,EAAE,MAAM,YAAY,CAAC;AAE5D,YAAY,EACV,aAAa,EACb,MAAM,EACN,cAAc,EACd,QAAQ,EACR,UAAU,GACX,MAAM,YAAY,CAAC;AAEpB;;;GAGG;AACH,eAAO,MAAM,eAAe,EAAE,SAAS,aAAa,EA+UnD,CAAC;AAEF,+DAA+D;AAC/D,MAAM,WAAW,cAAc;IAC7B;;;;OAIG;IACH,QAAQ,CAAC,EAAE,MAAM,CAAC;CACnB;AAED;;;;;GAKG;AACH,wBAAgB,OAAO,CACrB,IAAI,EAAE,UAAU,EAChB,OAAO,GAAE,cAAmB,GAC3B,MAAM,CAER"}

package/lib/ecosystem/core/sites.js

@@ -189,6 +189,20 @@ export const ECOSYSTEM_SITES = [
         brandAlt: '#b45309',
         mark: { plate: '#7e22ce', accent: '#f59e0b' },
     },
+    {
+        id: 'spectroscopy',
+        name: { lead: 'spectroscopy', alt: 'cheminfo', dot: true },
+        host: 'spectroscopy.cheminfo.org',
+        tagline: 'Find a structure from its IR, mass and NMR spectra.',
+        group: 'spectra',
+        // The violet end of the spectrum: the greens a spectrum would suggest are
+        // already smiles', equilibrium's and openbabel's.
+        brand: '#744d9f',
+        // The lime the mark's ring is drawn in sits at 1.5:1 on white, so the
+        // second half of the wordmark takes this darkened form, at 5.0:1.
+        brandAlt: '#4d7c0f',
+        mark: { plate: '#744d9f', accent: '#a3e635' },
+    },
     {
         id: 'equilibrium',
         name: { lead: 'Equi', alt: 'Librium' },
@@ -312,6 +326,18 @@ export const ECOSYSTEM_SITES = [
         brandAlt: '#1d4ed8',
         mark: { plate: '#c8460d', accent: '#1d4ed8' },
     },
+    {
+        id: 'vibrations',
+        name: { lead: 'vibrations', alt: 'cheminfo', dot: true },
+        host: 'vibrations.cheminfo.org',
+        tagline: 'IR and Raman spectra computed in the browser.',
+        group: 'spectra',
+        brand: '#0072b2',
+        // The amber of the mark sits at 2.3:1 on white, so the wordmark sets its
+        // second half in the darker amber, at 4.9:1.
+        brandAlt: '#a16207',
+        mark: { plate: '#0072b2', accent: '#e69f00' },
+    },
 ];
 /**
  * The address of a site, which is its host over https.

package/lib/ecosystem/core/sites.js.map

@@ -1 +1 @@
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package/lib/ecosystem/core/types.d.ts

@@ -1,6 +1,6 @@
 import type { SiteGroupId } from './groups.ts';
 /** The sites of the family, whether the menu links to them yet or not. */
-export type SiteId = 'learn' | 'inchi' | 'vcl' | 'smiles' | 'iupac-name' | 'openbabel' | 'chemcalc' | 'dbe' | 'nmrium' | 'metabo' | 'derepflow' | 'isomers' | 'tex' | 'lcao' | 'regexp' | 'pdb' | 'elucidation' | 'equilibrium' | 'polycarp' | '3d' | 'periodic-table' | 'database' | 'molecules' | 'symmetry' | 'osiris' | 'atoms' | 'moles' | 'inorganic' | 'slides' | 'chembio' | 'wikidata' | 'mz';
+export type SiteId = 'learn' | 'inchi' | 'vcl' | 'smiles' | 'iupac-name' | 'openbabel' | 'chemcalc' | 'dbe' | 'nmrium' | 'metabo' | 'derepflow' | 'isomers' | 'tex' | 'lcao' | 'regexp' | 'pdb' | 'elucidation' | 'spectroscopy' | 'equilibrium' | 'polycarp' | '3d' | 'periodic-table' | 'database' | 'molecules' | 'symmetry' | 'osiris' | 'atoms' | 'moles' | 'inorganic' | 'slides' | 'chembio' | 'wikidata' | 'mz' | 'vibrations';
 /** A site's name, split the way its own wordmark splits it. */
 export interface SiteName {
     /**

package/lib/ecosystem/core/types.d.ts.map

@@ -1 +1 @@
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package/lib/ecosystem/ui/glyphs.d.ts.map

@@ -1 +1 @@
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+{"version":3,"file":"glyphs.d.ts","sourceRoot":"","sources":["../../../src/ecosystem/ui/glyphs.tsx"],"names":[],"mappings":"AAAA;;;;;;;;;;GAUG;AAEH,OAAO,KAAK,EAAE,SAAS,EAAE,MAAM,OAAO,CAAC;AAEvC,OAAO,KAAK,EAAE,MAAM,EAAE,MAAM,kBAAkB,CAAC;AAE/C,4DAA4D;AAC5D,eAAO,MAAM,MAAM,EAAE,MAAM,CAAC,MAAM,EAAE,CAAC,GAAG,EAAE,MAAM,KAAK,SAAS,CA2kB7D,CAAC"}

package/lib/ecosystem/ui/glyphs.js

@@ -49,6 +49,10 @@ export const GLYPHS = {
     pdb: (alt) => (_jsxs(_Fragment, { children: [_jsx("g", { stroke: "#ffffff", strokeWidth: "1.9", strokeLinecap: "round", fill: "none", opacity: "0.85", children: _jsx("path", { d: "M9.2 12.4 22 15.4 15.6 23Z" }) }), _jsx("circle", { cx: "9.2", cy: "12.4", r: "3.1", fill: "#ffffff" }), _jsx("circle", { cx: "22", cy: "15.4", r: "3.1", fill: "#ffffff" }), _jsx("circle", { cx: "15.6", cy: "23", r: "3.1", fill: alt })] })),
     // The site's own favicon: a spectrum, and the one signal being assigned.
     elucidation: (alt) => (_jsxs(_Fragment, { children: [_jsx("path", { d: "M5 24h4l2-11 2 11h4l2-15 2 15h3l1.5-7 1.5 7", fill: "none", stroke: "#ffffff", strokeWidth: "2", strokeLinecap: "round", strokeLinejoin: "round" }), _jsx("circle", { cx: "19", cy: "9", r: "3", fill: alt })] })),
+    // Three peaks on a baseline and the ring they are read back to: the spectra
+    // are what a student is given, the structure is the answer, so the ring
+    // carries the answering colour.
+    spectroscopy: (alt) => (_jsxs(_Fragment, { children: [_jsx("path", { d: "M4 25h7l1.5-8 1.5 8h3l1.5-5 1.5 5h2l1.75-14 1.75 14H28", fill: "none", stroke: "#ffffff", strokeWidth: "2", strokeLinecap: "round", strokeLinejoin: "round" }), _jsx("path", { d: "M10 4 14.76 6.75V12.25L10 15 5.24 12.25V6.75Z", fill: "none", stroke: alt, strokeWidth: "2.2", strokeLinejoin: "round" })] })),
     // The site's own favicon: the double harpoon, one direction per colour.
     equilibrium: (alt) => (_jsxs("g", { fill: "none", strokeWidth: "2.5", strokeLinecap: "round", strokeLinejoin: "round", children: [_jsx("path", { d: "M6.5 12.5h17l-4-4", stroke: "#ffffff" }), _jsx("path", { d: "M25.5 19.5h-17l4 4", stroke: alt })] })),
     // A chain of monomers, one of them the comonomer written into it.
@@ -99,5 +103,8 @@ export const GLYPHS = {
     // it. The second row carries the answering colour, the blue of a link. Both
     // rows and the gap between them fall on whole pixels at 16 px.
     wikidata: (alt) => (_jsxs(_Fragment, { children: [_jsx("path", { d: "M16 5.4 20.85 8.2 20.85 13.8 16 16.6 11.15 13.8 11.15 8.2Z", fill: "none", stroke: "#ffffff", strokeWidth: "2.2", strokeLinejoin: "round" }), _jsx("rect", { x: "6", y: "20", width: "20", height: "2", rx: "1", fill: "#ffffff" }), _jsx("rect", { x: "6", y: "24", width: "14", height: "4", rx: "2", fill: alt })] })),
+    // Two atoms on a bond, caught mid-stretch, over the baseline of a spectrum.
+    // The lighter atom carries the answering colour.
+    vibrations: (alt) => (_jsxs(_Fragment, { children: [_jsx("line", { x1: "10", y1: "11", x2: "23", y2: "11", stroke: "#ffffff", strokeWidth: "2.5" }), _jsx("circle", { cx: "10", cy: "11", r: "5", fill: "#ffffff" }), _jsx("circle", { cx: "23", cy: "11", r: "3.5", fill: alt }), _jsx("path", { d: "M4 26h4.5l2-5 2 5h4l2-8 2 8H28", fill: "none", stroke: "#ffffff", strokeWidth: "2", strokeLinecap: "round", strokeLinejoin: "round" })] })),
 };
 //# sourceMappingURL=glyphs.js.map

package/lib/ecosystem/ui/glyphs.js.map

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package/lib/formula/core/elementRanges.d.ts

@@ -0,0 +1,25 @@
+/** One element a formula search may use, and how many of its atoms. */
+export interface ElementRange {
+    /** The element symbol: `C`, `Cl`. */
+    readonly element: string;
+    /** Fewest atoms of it a formula carries. */
+    readonly min: number;
+    /** Most atoms of it a formula carries; `0` leaves the element out. */
+    readonly max: number;
+}
+/**
+ * The elements a formula lookup offers, with the range it opens on. Carbon and
+ * hydrogen are wide because every organic molecule holds both, and the
+ * heteroatoms open wide enough that a molecule carrying four of one of them is
+ * listed without the reader having to suspect it first.
+ */
+export declare const DEFAULT_ELEMENT_RANGES: readonly ElementRange[];
+/**
+ * The ranges as `mf-finder` reads them: `C1-30 H1-30 O0-6`. An element whose
+ * upper bound is zero is left out rather than written `F0-0`, and a bound below
+ * zero or past the other one is brought back inside it.
+ * @param ranges - The element ranges.
+ * @returns The range string, empty when no element is left.
+ */
+export declare function formatElementRanges(ranges: readonly ElementRange[]): string;
+//# sourceMappingURL=elementRanges.d.ts.map

package/lib/formula/core/elementRanges.d.ts.map

@@ -0,0 +1 @@
+{"version":3,"file":"elementRanges.d.ts","sourceRoot":"","sources":["../../../src/formula/core/elementRanges.ts"],"names":[],"mappings":"AAAA,uEAAuE;AACvE,MAAM,WAAW,YAAY;IAC3B,qCAAqC;IACrC,QAAQ,CAAC,OAAO,EAAE,MAAM,CAAC;IACzB,4CAA4C;IAC5C,QAAQ,CAAC,GAAG,EAAE,MAAM,CAAC;IACrB,sEAAsE;IACtE,QAAQ,CAAC,GAAG,EAAE,MAAM,CAAC;CACtB;AAED;;;;;GAKG;AACH,eAAO,MAAM,sBAAsB,EAAE,SAAS,YAAY,EASzD,CAAC;AAEF;;;;;;GAMG;AACH,wBAAgB,mBAAmB,CAAC,MAAM,EAAE,SAAS,YAAY,EAAE,GAAG,MAAM,CAS3E"}

package/lib/formula/core/elementRanges.js

@@ -0,0 +1,35 @@
+/**
+ * The elements a formula lookup offers, with the range it opens on. Carbon and
+ * hydrogen are wide because every organic molecule holds both, and the
+ * heteroatoms open wide enough that a molecule carrying four of one of them is
+ * listed without the reader having to suspect it first.
+ */
+export const DEFAULT_ELEMENT_RANGES = [
+    { element: 'C', min: 1, max: 30 },
+    { element: 'H', min: 1, max: 30 },
+    { element: 'O', min: 0, max: 6 },
+    { element: 'N', min: 0, max: 4 },
+    { element: 'S', min: 0, max: 4 },
+    { element: 'F', min: 0, max: 4 },
+    { element: 'Cl', min: 0, max: 4 },
+    { element: 'Br', min: 0, max: 4 },
+];
+/**
+ * The ranges as `mf-finder` reads them: `C1-30 H1-30 O0-6`. An element whose
+ * upper bound is zero is left out rather than written `F0-0`, and a bound below
+ * zero or past the other one is brought back inside it.
+ * @param ranges - The element ranges.
+ * @returns The range string, empty when no element is left.
+ */
+export function formatElementRanges(ranges) {
+    const parts = [];
+    for (const range of ranges) {
+        const max = Math.max(0, Math.trunc(range.max));
+        if (max === 0)
+            continue;
+        const min = Math.min(Math.max(0, Math.trunc(range.min)), max);
+        parts.push(`${range.element}${min}-${max}`);
+    }
+    return parts.join(' ');
+}
+//# sourceMappingURL=elementRanges.js.map

package/lib/formula/core/elementRanges.js.map

@@ -0,0 +1 @@
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package/lib/formula/core/formulaCandidates.d.ts

@@ -0,0 +1,59 @@
+import type { ElementRange } from './elementRanges.ts';
+/**
+ * The window a formula lookup enumerates, in ppm. It is wide on purpose: the
+ * accuracy a spectrum was measured at is read off the ppm of each formula, so
+ * the window only has to hold the closest ones as a list rather than act as a
+ * filter.
+ */
+export declare const FORMULA_LOOKUP_PRECISION = 500;
+/** How many formulas a lookup lists, closest first. */
+export declare const FORMULA_LOOKUP_LIMIT = 100;
+/** A molecular formula whose monoisotopic mass is near the one searched. */
+export interface FormulaCandidate {
+    /** The formula of the neutral molecule: `C10H14O`. */
+    mf: string;
+    /** Its monoisotopic mass, in Da. */
+    em: number;
+    /** Its unsaturation: rings plus double bonds. */
+    unsaturation: number;
+    /** How far the searched mass is from it, in ppm; positive when heavier. */
+    ppm: number;
+}
+/** The formulas a search kept, and how many fit. */
+export interface FormulaCandidates {
+    /** The closest formulas, closest first. */
+    candidates: FormulaCandidate[];
+    /** How many formulas fit the window, the ones left out included. */
+    total: number;
+}
+/** What {@link findFormulaCandidates} searches. */
+export interface FormulaCandidateOptions {
+    /**
+     * The elements, and how many atoms of each a formula may carry.
+     * @default DEFAULT_ELEMENT_RANGES
+     */
+    ranges?: readonly ElementRange[];
+    /**
+     * The window around the mass, in ppm.
+     * @default FORMULA_LOOKUP_PRECISION
+     */
+    precision?: number;
+    /**
+     * How many formulas are kept, closest first.
+     * @default FORMULA_LOOKUP_LIMIT
+     */
+    limit?: number;
+}
+/**
+ * The neutral molecular formulas whose monoisotopic mass lies within the
+ * window of a mass, closest first. Only formulas with a whole, non-negative
+ * unsaturation are kept: a neutral, even-electron molecule has no other.
+ *
+ * `mf-finder` is loaded on the first search, so a page that only draws
+ * formulas never downloads it.
+ * @param mass - The monoisotopic mass of the neutral molecule, in Da.
+ * @param options - See {@link FormulaCandidateOptions}.
+ * @returns The closest formulas, and how many fit the window.
+ */
+export declare function findFormulaCandidates(mass: number, options?: FormulaCandidateOptions): Promise<FormulaCandidates>;
+//# sourceMappingURL=formulaCandidates.d.ts.map

package/lib/formula/core/formulaCandidates.d.ts.map

@@ -0,0 +1 @@
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package/lib/formula/core/formulaCandidates.js

@@ -0,0 +1,50 @@
+import { DEFAULT_ELEMENT_RANGES, formatElementRanges, } from "./elementRanges.js";
+/**
+ * The window a formula lookup enumerates, in ppm. It is wide on purpose: the
+ * accuracy a spectrum was measured at is read off the ppm of each formula, so
+ * the window only has to hold the closest ones as a list rather than act as a
+ * filter.
+ */
+export const FORMULA_LOOKUP_PRECISION = 500;
+/** How many formulas a lookup lists, closest first. */
+export const FORMULA_LOOKUP_LIMIT = 100;
+/**
+ * The neutral molecular formulas whose monoisotopic mass lies within the
+ * window of a mass, closest first. Only formulas with a whole, non-negative
+ * unsaturation are kept: a neutral, even-electron molecule has no other.
+ *
+ * `mf-finder` is loaded on the first search, so a page that only draws
+ * formulas never downloads it.
+ * @param mass - The monoisotopic mass of the neutral molecule, in Da.
+ * @param options - See {@link FormulaCandidateOptions}.
+ * @returns The closest formulas, and how many fit the window.
+ */
+export async function findFormulaCandidates(mass, options = {}) {
+    const { ranges = DEFAULT_ELEMENT_RANGES, precision = FORMULA_LOOKUP_PRECISION, limit = FORMULA_LOOKUP_LIMIT, } = options;
+    const range = formatElementRanges(ranges);
+    const kept = Math.floor(limit);
+    if (!Number.isFinite(mass) || mass <= 0 || range === '' || !(kept > 0)) {
+        return { candidates: [], total: 0 };
+    }
+    const { findMFs } = await import('mf-finder');
+    // Declared as an array of results, `findMFs` resolves to `{ mfs, info }`.
+    const found = (await findMFs(mass, {
+        ranges: range,
+        precision,
+        limit: kept,
+        // Without it, a formula with no charge is never compared to the mass.
+        allowNeutral: true,
+        filter: { unsaturation: { min: 0, onlyInteger: true } },
+    }));
+    const candidates = [];
+    for (const result of found.mfs) {
+        candidates.push({
+            mf: result.mf,
+            em: result.em,
+            unsaturation: result.unsaturation,
+            ppm: result.ms.ppm,
+        });
+    }
+    return { candidates, total: found.info.numberResults };
+}
+//# sourceMappingURL=formulaCandidates.js.map

package/lib/formula/core/formulaCandidates.js.map

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package/lib/formula/core/index.d.ts

@@ -1,3 +1,7 @@
+export type { ElementRange } from './elementRanges.ts';
+export { DEFAULT_ELEMENT_RANGES, formatElementRanges, } from './elementRanges.ts';
+export type { FormulaCandidate, FormulaCandidateOptions, FormulaCandidates, } from './formulaCandidates.ts';
+export { FORMULA_LOOKUP_LIMIT, FORMULA_LOOKUP_PRECISION, findFormulaCandidates, } from './formulaCandidates.ts';
 export type { CanonicalFormulaOptions } from './formulaText.ts';
 export { atomCounts, canonicalFormula, formulaHtml, formulaText, } from './formulaText.ts';
 export { normalizeFormula } from './normalizeFormula.ts';

package/lib/formula/core/index.d.ts.map

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package/lib/formula/core/index.js

@@ -1,3 +1,5 @@
+export { DEFAULT_ELEMENT_RANGES, formatElementRanges, } from "./elementRanges.js";
+export { FORMULA_LOOKUP_LIMIT, FORMULA_LOOKUP_PRECISION, findFormulaCandidates, } from "./formulaCandidates.js";
 export { atomCounts, canonicalFormula, formulaHtml, formulaText, } from "./formulaText.js";
 export { normalizeFormula } from "./normalizeFormula.js";
 export { FormulaError, atomicNumber, elementName, readFormula, } from "./readFormula.js";

package/lib/formula/core/index.js.map

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package/lib/formula/ui/ElementRangeFields.d.ts

@@ -0,0 +1,19 @@
+import type { ReactElement } from 'react';
+import type { ElementRange } from '../core/elementRanges.ts';
+/** What {@link ElementRangeFields} edits. */
+export interface ElementRangeFieldsProps {
+    /** The elements, and their bounds as they stand. */
+    ranges: readonly ElementRange[];
+    /** Called with the element, the bound edited and its new value. */
+    onChange: (element: string, bound: 'min' | 'max', value: number) => void;
+}
+/**
+ * The bounds of each element, written as the range they are read as:
+ * `C 1 – 30`. The dash says which box is which, so the grid needs no heading
+ * row and fits two elements to a line; each box carries its own accessible
+ * name instead.
+ * @param props - See {@link ElementRangeFieldsProps}.
+ * @returns The grid of ranges.
+ */
+export declare function ElementRangeFields(props: ElementRangeFieldsProps): ReactElement;
+//# sourceMappingURL=ElementRangeFields.d.ts.map

package/lib/formula/ui/ElementRangeFields.d.ts.map

@@ -0,0 +1 @@
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package/lib/formula/ui/ElementRangeFields.js

@@ -0,0 +1,23 @@
+import { jsx as _jsx, jsxs as _jsxs } from "react/jsx-runtime";
+import { useChromeT } from "../../i18n/ui/useT.js";
+import { NumberInput } from "../../number/ui/NumberInput.js";
+/**
+ * The bounds of each element, written as the range they are read as:
+ * `C 1 – 30`. The dash says which box is which, so the grid needs no heading
+ * row and fits two elements to a line; each box carries its own accessible
+ * name instead.
+ * @param props - See {@link ElementRangeFieldsProps}.
+ * @returns The grid of ranges.
+ */
+export function ElementRangeFields(props) {
+    const { ranges, onChange } = props;
+    const t = useChromeT();
+    return (_jsx("div", { className: "formula-lookup__ranges", children: ranges.map((range) => (_jsxs("div", { className: "formula-lookup__range", children: [_jsx("span", { className: "formula-lookup__element", children: range.element }), _jsx(NumberInput, { size: "small", buttons: false, fill: true, integer: true, min: 0, max: range.max, value: range.min, ariaLabel: t('formula.lookup.fewest', {
+                        element: range.element,
+                    }), onChange: (value) => {
+                        onChange(range.element, 'min', value);
+                    } }), _jsx("span", { className: "formula-lookup__dash", children: "\u2013" }), _jsx(NumberInput, { size: "small", buttons: false, fill: true, integer: true, min: range.min, value: range.max, ariaLabel: t('formula.lookup.most', { element: range.element }), onChange: (value) => {
+                        onChange(range.element, 'max', value);
+                    } })] }, range.element))) }));
+}
+//# sourceMappingURL=ElementRangeFields.js.map

package/lib/formula/ui/ElementRangeFields.js.map

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package/lib/formula/ui/FormulaLookup.d.ts

@@ -0,0 +1,47 @@
+import type { ReactElement } from 'react';
+import type { ElementRange } from '../core/elementRanges.ts';
+/** What {@link FormulaLookup} opens on, and who owns the mass. */
+export interface FormulaLookupProps {
+    /**
+     * The elements offered and the range each opens on, read when the panel
+     * mounts and again when it is reset. Each bound is then the reader's to tune.
+     * @default DEFAULT_ELEMENT_RANGES — C 1–30, H 1–30, O 0–6, N, S, F, Cl and Br 0–4
+     */
+    ranges?: readonly ElementRange[];
+    /**
+     * How many formulas are listed, closest first.
+     * @default FORMULA_LOOKUP_LIMIT — 100
+     */
+    limit?: number;
+    /**
+     * The mass in the box, in Da. With `onMassChange` the page owns it and the
+     * box shows this value; without, it is only the mass the box opens on.
+     * @default undefined — the box opens empty
+     */
+    mass?: number;
+    /**
+     * Called with every mass typed, and with `undefined` when the box is emptied
+     * or the panel reset. Passing it makes the mass the page's.
+     * @default undefined — the panel keeps the mass itself
+     */
+    onMassChange?: (mass: number | undefined) => void;
+    /**
+     * Class the panel carries, in addition to `formula-lookup`: where it sits —
+     * a column, a sticky rail, a shadow — is the page's.
+     * @default undefined
+     */
+    className?: string;
+}
+/**
+ * The molecular formulas that fit a monoisotopic mass: the reader types the
+ * mass of the neutral molecule, tunes how many atoms of each element a formula
+ * may hold, and reads the closest formulas with their distance in ppm. Each
+ * formula is copied by a click.
+ *
+ * The ranges belong to the question on screen, so a page showing several
+ * questions mounts the panel with a `key` per question.
+ * @param props - See {@link FormulaLookupProps}.
+ * @returns The panel.
+ */
+export declare function FormulaLookup(props: FormulaLookupProps): ReactElement;
+//# sourceMappingURL=FormulaLookup.d.ts.map

package/lib/formula/ui/FormulaLookup.d.ts.map

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package/lib/formula/ui/FormulaLookup.js

@@ -0,0 +1,74 @@
+import { jsx as _jsx, jsxs as _jsxs } from "react/jsx-runtime";
+import { Button } from '@blueprintjs/core';
+import { useCallback, useMemo, useState } from 'react';
+import { useAsync } from "../../hooks/ui/useAsync.js";
+import { useDebouncedValue } from "../../hooks/ui/useDebouncedValue.js";
+import { useChromeT } from "../../i18n/ui/useT.js";
+import { NumberInput } from "../../number/ui/NumberInput.js";
+import { joinClassNames } from "../../shared/ui/joinClassNames.js";
+import { DEFAULT_ELEMENT_RANGES } from "../core/elementRanges.js";
+import { FORMULA_LOOKUP_LIMIT, findFormulaCandidates, } from "../core/formulaCandidates.js";
+import { ElementRangeFields } from "./ElementRangeFields.js";
+import { FormulaLookupResults } from "./FormulaLookupResults.js";
+/**
+ * The molecular formulas that fit a monoisotopic mass: the reader types the
+ * mass of the neutral molecule, tunes how many atoms of each element a formula
+ * may hold, and reads the closest formulas with their distance in ppm. Each
+ * formula is copied by a click.
+ *
+ * The ranges belong to the question on screen, so a page showing several
+ * questions mounts the panel with a `key` per question.
+ * @param props - See {@link FormulaLookupProps}.
+ * @returns The panel.
+ */
+export function FormulaLookup(props) {
+    const { ranges: openingRanges = DEFAULT_ELEMENT_RANGES, limit = FORMULA_LOOKUP_LIMIT, mass: massProp, onMassChange, className, } = props;
+    const t = useChromeT();
+    const [ownMass, setOwnMass] = useState(massProp);
+    const [ranges, setRanges] = useState(openingRanges);
+    const mass = onMassChange === undefined ? ownMass : massProp;
+    function changeMass(next) {
+        if (onMassChange === undefined)
+            setOwnMass(next);
+        else
+            onMassChange(next);
+    }
+    function changeRange(element, bound, value) {
+        setRanges((current) => current.map((range) => range.element === element ? { ...range, [bound]: value } : range));
+    }
+    function reset() {
+        changeMass(undefined);
+        setRanges(openingRanges);
+    }
+    const search = useMemo(() => ({ mass, ranges, limit }), [mass, ranges, limit]);
+    const settled = useDebouncedValue(search, SEARCH_DELAY_MS);
+    const task = useCallback(() => searchFormulas(settled), [settled]);
+    const answer = useAsync(task);
+    return (_jsxs("aside", { className: joinClassNames('formula-lookup', className), children: [_jsxs("div", { className: "formula-lookup__header", children: [_jsx("span", { children: t('formula.lookup.title') }), _jsx(Button, { size: "small", variant: "minimal", icon: "reset", className: "no-print", title: t('formula.lookup.reset'), "aria-label": t('formula.lookup.reset'), onClick: reset })] }), _jsxs("div", { className: "formula-lookup__body", children: [_jsxs("label", { className: "formula-lookup__field", children: [_jsx("span", { children: t('formula.lookup.mass') }), _jsx(NumberInput, { size: "small", buttons: false, fill: true, allowEmpty: true, min: 0, value: mass, placeholder: t('formula.lookup.massPlaceholder'), onChange: changeMass })] }), _jsx("span", { className: "formula-lookup__hint", children: t('formula.lookup.neutral') }), _jsx(ElementRangeFields, { ranges: ranges, onChange: changeRange })] }), _jsx(FormulaLookupResults, { mass: mass, answer: answer, waiting: settled !== search || answer.pending })] }));
+}
+/**
+ * How long the inputs stay still before the formulas are searched again: a
+ * mass is typed a digit at a time, and only the last one is worth a search.
+ */
+const SEARCH_DELAY_MS = 250;
+const NO_CANDIDATES = { candidates: [], total: 0 };
+/**
+ * The formulas one search finds, or `null` when it gave up: ranges wide
+ * enough to exhaust the enumeration are the one way it fails.
+ * @param search - The mass, ranges and limit to search.
+ * @returns The formulas found.
+ */
+async function searchFormulas(search) {
+    if (search.mass === undefined)
+        return NO_CANDIDATES;
+    try {
+        return await findFormulaCandidates(search.mass, {
+            ranges: search.ranges,
+            limit: search.limit,
+        });
+    }
+    catch {
+        return null;
+    }
+}
+//# sourceMappingURL=FormulaLookup.js.map