react-cheminfo 0.8.0 → 0.10.0

package/lib/spectra/ui/ScaleFields.js.map

@@ -0,0 +1 @@
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package/lib/spectra/ui/SettingsPart.d.ts

@@ -0,0 +1,25 @@
+import type { ReactElement, ReactNode } from 'react';
+/** What {@link SettingsPart} frames. */
+export interface SettingsPartProps {
+    /** What the part is called, drawn above everything in it. */
+    title: string;
+    /**
+     * One line under the heading saying what the part decides.
+     * @default undefined — the title says enough
+     */
+    summary?: string;
+    /** The controls the part is made of. */
+    children: ReactNode;
+}
+/**
+ * One part of a settings stage, under a heading of its own.
+ *
+ * The settings are long enough that a reader scrolling past a bare row of
+ * boxes cannot tell which stage they belong to, so every part carries the same
+ * heading, the same spacing and the same one-line summary — the panel is then
+ * read by its headings rather than by its fields.
+ * @param props - See {@link SettingsPartProps}.
+ * @returns The headed part.
+ */
+export declare function SettingsPart(props: SettingsPartProps): ReactElement;
+//# sourceMappingURL=SettingsPart.d.ts.map

package/lib/spectra/ui/SettingsPart.d.ts.map

@@ -0,0 +1 @@
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package/lib/spectra/ui/SettingsPart.js

@@ -0,0 +1,35 @@
+import { jsx as _jsx, jsxs as _jsxs } from "react/jsx-runtime";
+/**
+ * One part of a settings stage, under a heading of its own.
+ *
+ * The settings are long enough that a reader scrolling past a bare row of
+ * boxes cannot tell which stage they belong to, so every part carries the same
+ * heading, the same spacing and the same one-line summary — the panel is then
+ * read by its headings rather than by its fields.
+ * @param props - See {@link SettingsPartProps}.
+ * @returns The headed part.
+ */
+export function SettingsPart(props) {
+    const { title, summary, children } = props;
+    return (_jsxs("section", { style: PART_STYLE, children: [_jsx("h4", { style: TITLE_STYLE, children: title }), summary === undefined ? null : (_jsx("span", { style: SUMMARY_STYLE, children: summary })), children] }));
+}
+const PART_STYLE = {
+    display: 'flex',
+    flexDirection: 'column',
+    gap: 8,
+    padding: 12,
+    borderRadius: 'var(--radius, 6px)',
+    border: '1px solid var(--border, #d8dee6)',
+    background: 'var(--surface, #ffffff)',
+};
+const TITLE_STYLE = {
+    margin: 0,
+    fontSize: 13,
+    fontWeight: 600,
+    color: 'var(--text, #1c2127)',
+};
+const SUMMARY_STYLE = {
+    fontSize: 11,
+    color: 'var(--text-faint, #8a96a3)',
+};
+//# sourceMappingURL=SettingsPart.js.map

package/lib/spectra/ui/SettingsPart.js.map

@@ -0,0 +1 @@
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package/lib/spectra/ui/SpectraSettingsEditor.d.ts

@@ -0,0 +1,62 @@
+import type { ReactElement } from 'react';
+import type { PrincipalComponentSelection, PrincipalComponentSettings } from '../core/principalComponents.ts';
+import type { SpectraSettings } from '../core/settings.ts';
+/** A decomposition the panel offers a component picker for. */
+export interface PrincipalComponentPanel {
+    /** Which two components are drawn — both zero-based columns of the score matrix. */
+    selection: PrincipalComponentSelection;
+    /** Called with the pair whenever either axis changes. */
+    onSelectionChange: (selection: PrincipalComponentSelection) => void;
+    /** How many components the decomposition produced. */
+    count: number;
+    /**
+     * What `pca.getExplainedVariance()` returned, as fractions.
+     * @default undefined — the components are named without their share
+     */
+    explainedVariance?: readonly number[];
+    /**
+     * How the decomposition is computed, when the panel is to offer that too.
+     * @default undefined — only the two axes are offered
+     */
+    settings?: PrincipalComponentSettings;
+    /**
+     * Called with the decomposition's options; needed for them to be offered.
+     * @default undefined — the options are not offered
+     */
+    onSettingsChange?: (settings: PrincipalComponentSettings) => void;
+}
+/** What {@link SpectraSettingsEditor} edits. */
+export interface SpectraSettingsEditorProps {
+    /** Both settings objects the processor takes. */
+    value: SpectraSettings;
+    /** Called with the whole settings object on every edit. */
+    onChange: (settings: SpectraSettings) => void;
+    /**
+     * The spectra the processor holds, which turns every place an id is typed
+     * into a place one is picked.
+     * @default undefined — an id is typed rather than picked
+     */
+    spectrumIds?: readonly string[];
+    /**
+     * The decomposition, when the page draws one.
+     * @default undefined — no component picker is drawn
+     */
+    principalComponents?: PrincipalComponentPanel;
+}
+/**
+ * Everything `spectra-processor` can be told, in the order it happens.
+ *
+ * The panel is laid out as the pipeline runs — every spectrum is brought onto
+ * one grid first, then the matrix of them all is worked on, then the components
+ * are picked — because the settings only make sense in that order: a range is
+ * read in whatever units the chain has left the x axis in, and the matrix stage
+ * cannot say anything until every row is the same length.
+ *
+ * Nothing here blocks. A reader mid-thought may hold settings the processor
+ * would throw on, and the panel says which value it would throw on rather than
+ * refusing the edit.
+ * @param props - See {@link SpectraSettingsEditorProps}.
+ * @returns The whole settings panel.
+ */
+export declare function SpectraSettingsEditor(props: SpectraSettingsEditorProps): ReactElement;
+//# sourceMappingURL=SpectraSettingsEditor.d.ts.map

package/lib/spectra/ui/SpectraSettingsEditor.d.ts.map

@@ -0,0 +1 @@
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package/lib/spectra/ui/SpectraSettingsEditor.js

@@ -0,0 +1,39 @@
+import { jsx as _jsx, jsxs as _jsxs } from "react/jsx-runtime";
+import { settingsProblems } from "../core/settingsProblems.js";
+import { NormalizationEditor } from "./NormalizationEditor.js";
+import { PostProcessingEditor } from "./PostProcessingEditor.js";
+import { PrincipalComponentSelect } from "./PrincipalComponentSelect.js";
+import { ProblemList } from "./ProblemList.js";
+import { SettingsPart } from "./SettingsPart.js";
+/**
+ * Everything `spectra-processor` can be told, in the order it happens.
+ *
+ * The panel is laid out as the pipeline runs — every spectrum is brought onto
+ * one grid first, then the matrix of them all is worked on, then the components
+ * are picked — because the settings only make sense in that order: a range is
+ * read in whatever units the chain has left the x axis in, and the matrix stage
+ * cannot say anything until every row is the same length.
+ *
+ * Nothing here blocks. A reader mid-thought may hold settings the processor
+ * would throw on, and the panel says which value it would throw on rather than
+ * refusing the edit.
+ * @param props - See {@link SpectraSettingsEditorProps}.
+ * @returns The whole settings panel.
+ */
+export function SpectraSettingsEditor(props) {
+    const { value, onChange, spectrumIds, principalComponents } = props;
+    const problems = settingsProblems(value);
+    function writeProcessor(processor) {
+        onChange({ ...value, processor });
+    }
+    function writePostProcessing(postProcessing) {
+        onChange({ ...value, postProcessing });
+    }
+    return (_jsxs("div", { style: PANEL_STYLE, children: [_jsx(SettingsPart, { title: "Every spectrum onto one grid", summary: "What the processor is built with. Until this is settled no two spectra can be compared, and changing it recomputes every one of them.", children: _jsx(NormalizationEditor, { value: value.processor, problems: problems, onChange: writeProcessor }) }), _jsx(SettingsPart, { title: "The matrix of them all", summary: "What every comparison reads, once the rows are the same length.", children: _jsx(PostProcessingEditor, { value: value.postProcessing, problems: problems, spectrumIds: spectrumIds, onChange: writePostProcessing }) }), principalComponents === undefined ? null : (_jsx(SettingsPart, { title: "Principal components", summary: "Which two of them a score plot is drawn against.", children: _jsx(PrincipalComponentSelect, { value: principalComponents.selection, count: principalComponents.count, explainedVariance: principalComponents.explainedVariance, settings: principalComponents.settings, onChange: principalComponents.onSelectionChange, onSettingsChange: principalComponents.onSettingsChange }) })), _jsx(ProblemList, { problems: problems, title: "The settings as they stand" })] }));
+}
+const PANEL_STYLE = {
+    display: 'flex',
+    flexDirection: 'column',
+    gap: 12,
+};
+//# sourceMappingURL=SpectraSettingsEditor.js.map

package/lib/spectra/ui/SpectraSettingsEditor.js.map

@@ -0,0 +1 @@
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package/lib/spectra/ui/SpectrumSelection.d.ts

@@ -0,0 +1,30 @@
+import type { ReactElement } from 'react';
+/** What {@link SpectrumSelection} edits. */
+export interface SpectrumSelectionProps {
+    /**
+     * The ids the stage is asked for.
+     * @default undefined — every spectrum the processor holds is used
+     */
+    value?: readonly string[];
+    /** Called with the new list, or with undefined for every spectrum. */
+    onChange: (ids: string[] | undefined) => void;
+    /**
+     * The ids the processor holds, so they are ticked rather than typed.
+     * @default undefined — the ids are typed in as a comma-separated list
+     */
+    spectrumIds?: readonly string[];
+}
+/**
+ * Which spectra the stage is run over.
+ *
+ * Ticking every box hands up nothing at all rather than a list of every id,
+ * because the two are not the same thing: a list goes stale the moment another
+ * spectrum is loaded, while no list means whatever the processor holds now. An
+ * id the settings name and the processor does not hold gets a box of its own
+ * rather than being left out, since a box nobody can see is one the next click
+ * silently throws away.
+ * @param props - See {@link SpectrumSelectionProps}.
+ * @returns The boxes, or the field the ids are typed into.
+ */
+export declare function SpectrumSelection(props: SpectrumSelectionProps): ReactElement;
+//# sourceMappingURL=SpectrumSelection.d.ts.map

package/lib/spectra/ui/SpectrumSelection.d.ts.map

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package/lib/spectra/ui/SpectrumSelection.js

@@ -0,0 +1,116 @@
+import { jsx as _jsx, jsxs as _jsxs } from "react/jsx-runtime";
+import { Checkbox, InputGroup } from '@blueprintjs/core';
+import { useState } from 'react';
+/**
+ * Which spectra the stage is run over.
+ *
+ * Ticking every box hands up nothing at all rather than a list of every id,
+ * because the two are not the same thing: a list goes stale the moment another
+ * spectrum is loaded, while no list means whatever the processor holds now. An
+ * id the settings name and the processor does not hold gets a box of its own
+ * rather than being left out, since a box nobody can see is one the next click
+ * silently throws away.
+ * @param props - See {@link SpectrumSelectionProps}.
+ * @returns The boxes, or the field the ids are typed into.
+ */
+export function SpectrumSelection(props) {
+    const { value, onChange, spectrumIds } = props;
+    const text = asText(value);
+    const [draft, setDraft] = useState(() => ({ text, held: text }));
+    // The settings changed from somewhere else — a preset, a reset, a pasted
+    // configuration — so the box has to follow rather than hold the old text.
+    if (draft.held !== text)
+        setDraft({ text, held: text });
+    if (spectrumIds === undefined) {
+        return (_jsxs("label", { style: FIELD_STYLE, children: [_jsx("span", { style: LABEL_STYLE, children: "Spectra" }), _jsx(InputGroup, { size: "small", fill: true, "aria-label": "Spectra", placeholder: "every spectrum the processor holds", spellCheck: false, autoComplete: "off", value: draft.text, onValueChange: (typed) => {
+                        setDraft({ text: typed, held: text });
+                        onChange(readIds(typed));
+                    } }), _jsx("span", { style: HELP_STYLE, children: "One id per entry, separated by commas. Leave it empty for every spectrum." })] }));
+    }
+    const chosen = new Set(value ?? spectrumIds);
+    const boxes = withHeld(spectrumIds, value);
+    const held = new Set(spectrumIds);
+    return (_jsxs("div", { style: FIELD_STYLE, children: [_jsx("span", { style: LABEL_STYLE, children: "Spectra" }), boxes.map((id) => (_jsx(Checkbox, { style: BOX_STYLE, label: held.has(id) ? id : `${id} — not a spectrum the processor holds`, checked: chosen.has(id), onChange: (event) => {
+                    onChange(toggle(boxes, spectrumIds, chosen, id, event.currentTarget.checked));
+                } }, id))), _jsx("span", { style: HELP_STYLE, children: "With every box ticked the settings name no spectrum at all, so one loaded later is included too." })] }));
+}
+/**
+ * The ids as the box shows them.
+ * @param ids - What the settings hold.
+ * @returns Their text, empty when the settings name none.
+ */
+function asText(ids) {
+    return ids === undefined ? '' : ids.join(', ');
+}
+/**
+ * The text as a list of ids.
+ * @param text - What was typed.
+ * @returns The ids, or undefined when nothing is left once trimmed.
+ */
+function readIds(text) {
+    const ids = text
+        .split(',')
+        .map((entry) => entry.trim())
+        .filter((entry) => entry !== '');
+    return ids.length === 0 ? undefined : ids;
+}
+/**
+ * Every id that gets a box: the processor's, then any the settings add to them.
+ * @param spectrumIds - Every id the processor holds.
+ * @param value - The ids the settings name.
+ * @returns The processor's ids first, so the order never moves under a click.
+ */
+function withHeld(spectrumIds, value) {
+    const boxes = [...spectrumIds];
+    const held = new Set(spectrumIds);
+    for (const id of value ?? []) {
+        if (!held.has(id)) {
+            held.add(id);
+            boxes.push(id);
+        }
+    }
+    return boxes;
+}
+/**
+ * The selection with one spectrum added or taken out.
+ * @param boxes - Every id drawn, in the order it is drawn.
+ * @param spectrumIds - Every id the processor holds.
+ * @param chosen - The ids ticked now.
+ * @param id - Which one was clicked.
+ * @param checked - Whether it is now ticked.
+ * @returns The new list, or undefined once it is exactly what the processor holds.
+ */
+function toggle(boxes, spectrumIds, chosen, id, checked) {
+    const next = [];
+    for (const held of boxes) {
+        const keep = held === id ? checked : chosen.has(held);
+        if (keep)
+            next.push(held);
+    }
+    if (next.length !== spectrumIds.length)
+        return next;
+    for (let index = 0; index < next.length; index++) {
+        if (next[index] !== spectrumIds[index])
+            return next;
+    }
+    return undefined;
+}
+const FIELD_STYLE = {
+    display: 'flex',
+    flexDirection: 'column',
+    gap: 2,
+};
+const LABEL_STYLE = {
+    fontSize: 11,
+    fontWeight: 600,
+    color: 'var(--text-muted, #5b6875)',
+};
+const BOX_STYLE = {
+    margin: 0,
+    fontSize: 12,
+};
+const HELP_STYLE = {
+    fontSize: 11,
+    color: 'var(--text-faint, #8a96a3)',
+};
+//# sourceMappingURL=SpectrumSelection.js.map

package/lib/spectra/ui/SpectrumSelection.js.map

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package/lib/spectra/ui/ZoneRows.d.ts

@@ -0,0 +1,41 @@
+import type { ReactElement } from 'react';
+/** One stretch of x, as every part of the settings spells it. */
+export interface Zone {
+    /** Where it starts, in x units. */
+    from?: number;
+    /** Where it ends, in x units. */
+    to?: number;
+    /** Whether it is only hidden from the chart. */
+    ignore?: boolean;
+}
+/** What {@link ZoneRows} edits. */
+export interface ZoneRowsProps {
+    /** What the list is called. */
+    label: string;
+    /** The stretches, in the order they are listed. */
+    value: readonly Zone[];
+    /** Called with the new list on every edit. */
+    onChange: (zones: Zone[]) => void;
+    /**
+     * Whether each row offers the switch that hides a zone from the chart.
+     * @default false — only the two bounds are drawn
+     */
+    withIgnore?: boolean;
+    /**
+     * One line under the list saying what the zones do.
+     * @default undefined — the label says enough
+     */
+    help?: string;
+}
+/**
+ * A list of x stretches: exclusions, zones to keep, zones to drop.
+ *
+ * The same widget stands for all four places the settings ask for them, because
+ * they are the same thing and a reader who has learnt one row has learnt them
+ * all. A new row opens empty rather than guessing bounds — a zone the reader
+ * did not choose would silently change the data.
+ * @param props - See {@link ZoneRowsProps}.
+ * @returns The labelled list.
+ */
+export declare function ZoneRows(props: ZoneRowsProps): ReactElement;
+//# sourceMappingURL=ZoneRows.d.ts.map

package/lib/spectra/ui/ZoneRows.d.ts.map

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package/lib/spectra/ui/ZoneRows.js

@@ -0,0 +1,70 @@
+import { jsx as _jsx, jsxs as _jsxs } from "react/jsx-runtime";
+import { Button, Switch } from '@blueprintjs/core';
+import { useState } from 'react';
+import { NumberField } from "./NumberField.js";
+import { fitKeys, nextKey } from "./rowKeys.js";
+/**
+ * A list of x stretches: exclusions, zones to keep, zones to drop.
+ *
+ * The same widget stands for all four places the settings ask for them, because
+ * they are the same thing and a reader who has learnt one row has learnt them
+ * all. A new row opens empty rather than guessing bounds — a zone the reader
+ * did not choose would silently change the data.
+ * @param props - See {@link ZoneRowsProps}.
+ * @returns The labelled list.
+ */
+export function ZoneRows(props) {
+    const { label, value, onChange, withIgnore = false, help } = props;
+    const [rowKeys, setRowKeys] = useState(() => value.map((_, index) => index));
+    // A zone carries no identity of its own, so one is kept beside the list:
+    // without it React reuses a removed row's box for the row that slides up,
+    // and the half-typed number in it goes with the wrong zone.
+    if (rowKeys.length !== value.length) {
+        setRowKeys(fitKeys(rowKeys, value.length));
+    }
+    function write(index, patch) {
+        onChange(value.map((zone, at) => (at === index ? { ...zone, ...patch } : zone)));
+    }
+    return (_jsxs("div", { style: LIST_STYLE, children: [_jsx("span", { style: LABEL_STYLE, children: label }), value.length === 0 ? (_jsx("span", { style: EMPTY_STYLE, children: "None \u2014 the whole range is used." })) : null, value.map((zone, index) => (_jsxs("div", { style: ROW_STYLE, children: [_jsx(NumberField, { label: "From", value: zone.from, onChange: (from) => {
+                            write(index, { from });
+                        } }), _jsx(NumberField, { label: "To", value: zone.to, onChange: (to) => {
+                            write(index, { to });
+                        } }), withIgnore ? (_jsx(Switch, { checked: zone.ignore === true, label: "Hide on the chart only", style: SWITCH_STYLE, onChange: (event) => {
+                            write(index, { ignore: event.currentTarget.checked });
+                        } })) : null, _jsx(Button, { icon: "cross", variant: "minimal", size: "small", "aria-label": `Remove ${label} ${String(index + 1)}`, onClick: () => {
+                            setRowKeys(rowKeys.filter((_, at) => at !== index));
+                            onChange(value.filter((_, at) => at !== index));
+                        } })] }, rowKeys[index] ?? index))), _jsx("div", { children: _jsx(Button, { icon: "plus", size: "small", text: "Add a zone", onClick: () => {
+                        setRowKeys([...rowKeys, nextKey(rowKeys)]);
+                        onChange([...value, {}]);
+                    } }) }), help === undefined ? null : _jsx("span", { style: HELP_STYLE, children: help })] }));
+}
+const LIST_STYLE = {
+    display: 'flex',
+    flexDirection: 'column',
+    gap: 6,
+};
+const LABEL_STYLE = {
+    fontSize: 11,
+    fontWeight: 600,
+    color: 'var(--text-muted, #5b6875)',
+};
+const EMPTY_STYLE = {
+    fontSize: 12,
+    color: 'var(--text-faint, #8a96a3)',
+};
+const ROW_STYLE = {
+    display: 'flex',
+    flexWrap: 'wrap',
+    alignItems: 'flex-end',
+    gap: 8,
+};
+const SWITCH_STYLE = {
+    margin: 0,
+    fontSize: 12,
+};
+const HELP_STYLE = {
+    fontSize: 11,
+    color: 'var(--text-faint, #8a96a3)',
+};
+//# sourceMappingURL=ZoneRows.js.map

package/lib/spectra/ui/ZoneRows.js.map

@@ -0,0 +1 @@
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package/lib/spectra/ui/index.d.ts

@@ -0,0 +1,7 @@
+export type { FilterChainEditorProps } from './FilterChainEditor.tsx';
+export { FilterChainEditor } from './FilterChainEditor.tsx';
+export type { PrincipalComponentSelectProps } from './PrincipalComponentSelect.tsx';
+export { PrincipalComponentSelect } from './PrincipalComponentSelect.tsx';
+export type { PrincipalComponentPanel, SpectraSettingsEditorProps, } from './SpectraSettingsEditor.tsx';
+export { SpectraSettingsEditor } from './SpectraSettingsEditor.tsx';
+//# sourceMappingURL=index.d.ts.map

package/lib/spectra/ui/index.d.ts.map

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package/lib/spectra/ui/index.js

@@ -0,0 +1,4 @@
+export { FilterChainEditor } from "./FilterChainEditor.js";
+export { PrincipalComponentSelect } from "./PrincipalComponentSelect.js";
+export { SpectraSettingsEditor } from "./SpectraSettingsEditor.js";
+//# sourceMappingURL=index.js.map

package/lib/spectra/ui/index.js.map

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package/lib/spectra/ui/matrixSteps.d.ts

@@ -0,0 +1,61 @@
+import type { MatrixFilter, MatrixFilterName } from '../core/settings.ts';
+/** One editable option of a matrix step. */
+export interface MatrixOptionField {
+    /** Which key it sits under in the step's options. */
+    key: string;
+    /** What the field is called. */
+    label: string;
+    /**
+     * What upstream does when it is left empty.
+     * @default undefined — the field carries no placeholder
+     */
+    placeholder?: string;
+}
+/** What the editor knows about one matrix step. */
+export interface MatrixStep {
+    /** What it is called in the list. */
+    label: string;
+    /** One line saying what it does to the matrix. */
+    summary: string;
+    /** Its editable options, empty when it takes none. */
+    fields: readonly MatrixOptionField[];
+}
+/**
+ * What the editor knows about the three steps the matrix stage dispatches.
+ *
+ * Keyed by the name rather than listed, so a name the processor's own switch
+ * does not match cannot reach the menu: an unknown name is the one way this
+ * stage throws.
+ */
+export declare const MATRIX_STEPS: Readonly<Record<MatrixFilterName, MatrixStep>>;
+/** The add menu: the empty prompt, then the only three names that run. */
+export declare const MATRIX_ADD_OPTIONS: ReadonlyArray<{
+    value: string;
+    label: string;
+}>;
+/**
+ * What the editor knows about a step, when it knows it at all.
+ * @param name - The name the settings hold.
+ * @returns Its entry, or undefined for a name the processor would throw on.
+ */
+export declare function matrixStep(name: string | undefined): MatrixStep | undefined;
+/**
+ * What one option of a step is set to.
+ * @param step - The step.
+ * @param key - Which option to read.
+ * @returns The number, or undefined when the step leaves it to upstream.
+ */
+export declare function readMatrixOption(step: MatrixFilter, key: string): number | undefined;
+/**
+ * The step with one option set, or dropped when the box was emptied.
+ *
+ * Dropping rather than writing `undefined` is what lets a cleared box mean
+ * "whatever upstream does", which is the only way back to the default once a
+ * reader has typed over it.
+ * @param step - The step.
+ * @param key - Which option to write.
+ * @param value - What to set it to, or undefined to clear it.
+ * @returns A new step.
+ */
+export declare function writeMatrixOption(step: MatrixFilter, key: string, value: number | undefined): MatrixFilter;
+//# sourceMappingURL=matrixSteps.d.ts.map

package/lib/spectra/ui/matrixSteps.d.ts.map

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