react-cheminfo 0.70.0 → 0.71.0

package/lib/ir/core/irBandState.js

@@ -0,0 +1,119 @@
+/**
+ * The changes of the viewer's state that are about bands: spectra arriving
+ * with theirs or without, a list picked by hand, a list found automatically
+ * again, and new picking settings, which pick again every list that was found
+ * automatically.
+ *
+ * Apart from the reducer, which routes these actions here; like it, each
+ * returns the state itself when it has nothing to do.
+ */
+import { mergeIrSettings } from "./irState.js";
+import { orderedBands, repickBands, samePicking, withBands, } from "./spectrumBands.js";
+/**
+ * Spectra arriving, each carrying its bands: its own, or picked now.
+ * @param state - The state they arrive in.
+ * @param spectra - The spectra.
+ * @returns A new list.
+ */
+export function arriving(state, spectra) {
+    const { picking } = state.settings;
+    return spectra.map((spectrum) => withBands(spectrum, picking));
+}
+/**
+ * Give one spectrum bands picked by hand.
+ * @param state - The state in force.
+ * @param id - Which spectrum.
+ * @param bands - Its bands, in any order.
+ * @returns The new state, or the old one when they were its own already.
+ */
+export function setSpectrumBands(state, id, bands) {
+    return mapSpectrum(state, id, (spectrum) => {
+        const ordered = orderedBands(spectrum.id, bands);
+        return ordered === spectrum.bands && spectrum.bandsByHand === true
+            ? spectrum
+            : { ...spectrum, bands: ordered, bandsByHand: true };
+    });
+}
+/**
+ * Have one spectrum's bands found automatically again.
+ * @param state - The state in force.
+ * @param id - Which spectrum.
+ * @returns The new state, or the old one when they already were.
+ */
+export function resetSpectrumBands(state, id) {
+    const { picking } = state.settings;
+    return mapSpectrum(state, id, (spectrum) => spectrum.bandsByHand
+        ? repickBands({ ...spectrum, bandsByHand: false }, picking)
+        : spectrum);
+}
+/**
+ * Fold a change into the workspace, and pick again what it changes.
+ * @param state - The state in force.
+ * @param change - What to change about the workspace.
+ * @returns The new state.
+ */
+export function changeSettings(state, change) {
+    const settings = mergeIrSettings(state.settings, change);
+    const { spectra } = state.data;
+    const picked = pickedAgain(spectra, state.settings.picking, settings.picking);
+    return {
+        ...state,
+        data: picked === spectra ? state.data : { spectra: picked },
+        settings,
+    };
+}
+/**
+ * Take a whole state, as a host restoring one supplies it.
+ * @param state - The state in force.
+ * @param restored - The parts the host supplies.
+ * @returns The new state.
+ */
+export function restoreState(state, restored) {
+    const { data, view, settings } = restored;
+    const merged = mergeIrSettings(state.settings, settings);
+    const spectra = data === undefined
+        ? state.data.spectra
+        : arriving({ ...state, settings: merged }, data.spectra);
+    return {
+        data: {
+            spectra: pickedAgain(spectra, state.settings.picking, merged.picking),
+        },
+        view: { ...state.view, ...view },
+        settings: merged,
+    };
+}
+/**
+ * Change one spectrum, leaving the state alone when it did not change.
+ * @param state - The state in force.
+ * @param id - Which spectrum.
+ * @param change - What to make of it; return it unchanged for no change.
+ * @returns The new state, or the old one.
+ */
+export function mapSpectrum(state, id, change) {
+    let changed = false;
+    const spectra = state.data.spectra.map((spectrum) => {
+        if (spectrum.id !== id)
+            return spectrum;
+        const next = change(spectrum);
+        if (next !== spectrum)
+            changed = true;
+        return next;
+    });
+    if (!changed)
+        return state;
+    return { ...state, data: { spectra }, view: { ...state.view, error: null } };
+}
+/**
+ * The spectra under new picking settings: those found automatically picked
+ * again.
+ * @param spectra - The spectra.
+ * @param before - The settings they were picked with.
+ * @param after - The settings now in force.
+ * @returns The same list when the settings pick as before.
+ */
+function pickedAgain(spectra, before, after) {
+    if (samePicking(before, after))
+        return spectra;
+    return spectra.map((spectrum) => repickBands(spectrum, after));
+}
+//# sourceMappingURL=irBandState.js.map

package/lib/ir/core/irBandState.js.map

@@ -0,0 +1 @@
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package/lib/ir/core/irCommands.d.ts

@@ -90,6 +90,17 @@ export declare const irCommands: {
             readonly shortcuts: readonly ["Drag a rectangle"];
         }];
     };
+    readonly pickTool: {
+        readonly title: "Pick bands by hand";
+        readonly shortcut: {
+            readonly keys: readonly ["k"];
+        };
+        readonly description: "A click adds the band under it to the selected spectrum, at its top; a click on a marked band takes it away. A drag still zooms, and bands picked by hand stay put when the threshold moves.";
+        readonly gestures: readonly [{
+            readonly title: "Over the chart";
+            readonly shortcuts: readonly ["Click"];
+        }];
+    };
     readonly zoomIn: {
         readonly title: "Zoom in";
         readonly shortcut: {

package/lib/ir/core/irCommands.d.ts.map

@@ -1 +1 @@
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package/lib/ir/core/irCommands.js

@@ -41,6 +41,12 @@ export const irCommands = {
         description: 'A drag zooms to exactly the rectangle it sweeps out, both axes at once — for looking into a baseline or a shoulder rather than across the spectrum. It is the only drag on percent transmittance.',
         gestures: [{ title: 'Over the chart', shortcuts: ['Drag a rectangle'] }],
     },
+    pickTool: {
+        title: 'Pick bands by hand',
+        shortcut: { keys: ['k'] },
+        description: 'A click adds the band under it to the selected spectrum, at its top; a click on a marked band takes it away. A drag still zooms, and bands picked by hand stay put when the threshold moves.',
+        gestures: [{ title: 'Over the chart', shortcuts: ['Click'] }],
+    },
     zoomIn: {
         title: 'Zoom in',
         shortcut: { keys: ['+', '='] },

package/lib/ir/core/irCommands.js.map

@@ -1 +1 @@
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package/lib/ir/core/irPeaks.d.ts

@@ -0,0 +1,28 @@
+/**
+ * The bands of an infrared spectrum as a notebook writes them, and back: the
+ * peaks of the host protocol's `spectra.ir.jdx` and `spectra.ir.peaks`.
+ *
+ * The two differ in two ways only: a notebook's transmittance is a fraction
+ * where the viewer holds a percentage, and it calls a band's strength `kind`.
+ */
+import type { IrPeakValue } from '../../host/core/irKinds.ts';
+import type { IrBand } from './irBand.ts';
+import type { IrSpectrum } from './irSpectrum.ts';
+/**
+ * The bands a notebook handed over with a spectrum.
+ *
+ * Each stays where the notebook put it, with the values it gave; a value it
+ * left out is read off the spectrum at the nearest sample, and a strength
+ * letter that is not one of `w`, `m` and `S` is worked out again.
+ * @param spectrum - The spectrum they were picked on.
+ * @param peaks - The peaks, in any order.
+ * @returns The bands, ascending, one per wavenumber.
+ */
+export declare function bandsFromPeaks(spectrum: IrSpectrum, peaks: readonly IrPeakValue[]): IrBand[];
+/**
+ * Bands as a notebook keeps them.
+ * @param bands - The bands, as the viewer holds them.
+ * @returns The peaks, in the same order.
+ */
+export declare function peaksFromBands(bands: readonly IrBand[]): IrPeakValue[];
+//# sourceMappingURL=irPeaks.d.ts.map

package/lib/ir/core/irPeaks.d.ts.map

@@ -0,0 +1 @@
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package/lib/ir/core/irPeaks.js

@@ -0,0 +1,66 @@
+/**
+ * The bands of an infrared spectrum as a notebook writes them, and back: the
+ * peaks of the host protocol's `spectra.ir.jdx` and `spectra.ir.peaks`.
+ *
+ * The two differ in two ways only: a notebook's transmittance is a fraction
+ * where the viewer holds a percentage, and it calls a band's strength `kind`.
+ */
+import { xFindClosestIndex } from 'ml-spectra-processing';
+import { bandAtIndex } from "./handPicking.js";
+import { orderedBands } from "./spectrumBands.js";
+/**
+ * The bands a notebook handed over with a spectrum.
+ *
+ * Each stays where the notebook put it, with the values it gave; a value it
+ * left out is read off the spectrum at the nearest sample, and a strength
+ * letter that is not one of `w`, `m` and `S` is worked out again.
+ * @param spectrum - The spectrum they were picked on.
+ * @param peaks - The peaks, in any order.
+ * @returns The bands, ascending, one per wavenumber.
+ */
+export function bandsFromPeaks(spectrum, peaks) {
+    const bands = [];
+    for (const peak of peaks) {
+        const { wavenumber, absorbance, transmittance, kind } = peak;
+        if (!Number.isFinite(wavenumber))
+            continue;
+        const read = bandAtIndex(spectrum, xFindClosestIndex(spectrum.wavenumber, wavenumber));
+        if (read === null)
+            continue;
+        bands.push({
+            ...read,
+            wavenumber,
+            ...(absorbance === undefined ? {} : { absorbance }),
+            ...(transmittance === undefined
+                ? {}
+                : { transmittance: transmittance * 100 }),
+            strength: isStrength(kind) ? kind : read.strength,
+        });
+    }
+    return orderedBands(spectrum.id, bands);
+}
+/**
+ * Bands as a notebook keeps them.
+ * @param bands - The bands, as the viewer holds them.
+ * @returns The peaks, in the same order.
+ */
+export function peaksFromBands(bands) {
+    const peaks = [];
+    for (const band of bands) {
+        const { wavenumber, absorbance, transmittance, strength } = band;
+        peaks.push({
+            wavenumber,
+            ...(absorbance === undefined ? {} : { absorbance }),
+            ...(transmittance === undefined
+                ? {}
+                : { transmittance: transmittance / 100 }),
+            kind: strength,
+        });
+    }
+    return peaks;
+}
+function isStrength(kind) {
+    return kind !== undefined && STRENGTHS.includes(kind);
+}
+const STRENGTHS = ['w', 'm', 'S'];
+//# sourceMappingURL=irPeaks.js.map

package/lib/ir/core/irPeaks.js.map

@@ -0,0 +1 @@
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package/lib/ir/core/irReducer.d.ts

@@ -12,6 +12,7 @@
  * selecting the spectrum already selected, closing an error that is already
  * closed.
  */
+import type { IrBand } from './irBand.ts';
 import type { IrPanelId } from './irSidePanels.ts';
 import type { IrDomain, IrSpectrum } from './irSpectrum.ts';
 import type { IrSettings, IrState, IrTool, PartialIrState } from './irState.ts';
@@ -37,6 +38,13 @@ export type IrAction = {
     type: 'setSpectrumVisible';
     id: string;
     visible: boolean;
+} | {
+    type: 'setBands';
+    id: string;
+    bands: IrBand[];
+} | {
+    type: 'resetBands';
+    id: string;
 } | {
     type: 'selectSpectrum';
     id: string | null;

package/lib/ir/core/irReducer.d.ts.map

@@ -1 +1 @@
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+{"version":3,"file":"irReducer.d.ts","sourceRoot":"","sources":["../../../src/ir/core/irReducer.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;;GAaG;AAEH,OAAO,KAAK,EAAE,MAAM,EAAE,MAAM,aAAa,CAAC;AAS1C,OAAO,KAAK,EAAE,SAAS,EAAE,MAAM,mBAAmB,CAAC;AACnD,OAAO,KAAK,EAAE,QAAQ,EAAE,UAAU,EAAE,MAAM,iBAAiB,CAAC;AAC5D,OAAO,KAAK,EAAE,UAAU,EAAE,OAAO,EAAE,MAAM,EAAE,cAAc,EAAE,MAAM,cAAc,CAAC;AAGhF,kDAAkD;AAClD,MAAM,MAAM,QAAQ,GAChB;IAAE,IAAI,EAAE,YAAY,CAAC;IAAC,OAAO,EAAE,UAAU,EAAE,CAAA;CAAE,GAC7C;IAAE,IAAI,EAAE,YAAY,CAAC;IAAC,OAAO,EAAE,UAAU,EAAE,CAAA;CAAE,GAC7C;IAAE,IAAI,EAAE,gBAAgB,CAAC;IAAC,EAAE,EAAE,MAAM,CAAA;CAAE,GACtC;IAAE,IAAI,EAAE,gBAAgB,CAAC;IAAC,EAAE,EAAE,MAAM,CAAC;IAAC,IAAI,EAAE,MAAM,CAAA;CAAE,GACpD;IAAE,IAAI,EAAE,kBAAkB,CAAC;IAAC,EAAE,EAAE,MAAM,CAAC;IAAC,KAAK,EAAE,MAAM,CAAA;CAAE,GACvD;IAAE,IAAI,EAAE,oBAAoB,CAAC;IAAC,EAAE,EAAE,MAAM,CAAC;IAAC,OAAO,EAAE,OAAO,CAAA;CAAE,GAC5D;IAAE,IAAI,EAAE,UAAU,CAAC;IAAC,EAAE,EAAE,MAAM,CAAC;IAAC,KAAK,EAAE,MAAM,EAAE,CAAA;CAAE,GACjD;IAAE,IAAI,EAAE,YAAY,CAAC;IAAC,EAAE,EAAE,MAAM,CAAA;CAAE,GAClC;IAAE,IAAI,EAAE,gBAAgB,CAAC;IAAC,EAAE,EAAE,MAAM,GAAG,IAAI,CAAA;CAAE,GAC7C;IAAE,IAAI,EAAE,WAAW,CAAC;IAAC,MAAM,EAAE,QAAQ,CAAA;CAAE,GACvC;IAAE,IAAI,EAAE,aAAa,CAAA;CAAE,GACvB;IAAE,IAAI,EAAE,SAAS,CAAC;IAAC,IAAI,EAAE,MAAM,CAAA;CAAE,GACjC;IAAE,IAAI,EAAE,aAAa,CAAC;IAAC,OAAO,EAAE,SAAS,CAAA;CAAE,GAC3C;IAAE,IAAI,EAAE,UAAU,CAAC;IAAC,KAAK,EAAE,MAAM,GAAG,IAAI,CAAA;CAAE,GAC1C;IAAE,IAAI,EAAE,aAAa,CAAC;IAAC,QAAQ,EAAE,OAAO,CAAC,UAAU,CAAC,CAAA;CAAE,GACtD;IAAE,IAAI,EAAE,WAAW,CAAC;IAAC,KAAK,EAAE,cAAc,CAAA;CAAE,GAC5C;IAAE,IAAI,EAAE,OAAO,CAAA;CAAE,CAAC;AAEtB;;;;;GAKG;AACH,wBAAgB,SAAS,CAAC,KAAK,EAAE,OAAO,EAAE,MAAM,EAAE,QAAQ,GAAG,OAAO,CAwJnE"}

package/lib/ir/core/irReducer.js

@@ -12,7 +12,8 @@
  * selecting the spectrum already selected, closing an error that is already
  * closed.
  */
-import { isIrWindow, mergeIrSettings } from "./irState.js";
+import { arriving, changeSettings, mapSpectrum, resetSpectrumBands, restoreState, setSpectrumBands, } from "./irBandState.js";
+import { isIrWindow } from "./irState.js";
 /**
  * Fold one action into the state.
  * @param state - The state in force.
@@ -24,7 +25,10 @@ export function irReducer(state, action) {
         case 'addSpectra': {
             if (action.spectra.length === 0)
                 return state;
-            const spectra = [...state.data.spectra, ...action.spectra];
+            const spectra = [
+                ...state.data.spectra,
+                ...arriving(state, action.spectra),
+            ];
             return {
                 ...state,
                 data: { spectra },
@@ -42,7 +46,7 @@ export function irReducer(state, action) {
         case 'setSpectra': {
             return {
                 ...state,
-                data: { spectra: [...action.spectra] },
+                data: { spectra: arriving(state, action.spectra) },
                 view: {
                     ...state.view,
                     selectedId: action.spectra[0]?.id ?? null,
@@ -86,6 +90,12 @@ export function irReducer(state, action) {
                 ? spectrum
                 : { ...spectrum, visible: action.visible });
         }
+        case 'setBands': {
+            return setSpectrumBands(state, action.id, action.bands);
+        }
+        case 'resetBands': {
+            return resetSpectrumBands(state, action.id);
+        }
         case 'selectSpectrum': {
             if (state.view.selectedId === action.id)
                 return state;
@@ -125,16 +135,10 @@ export function irReducer(state, action) {
             return { ...state, view: { ...state.view, error: action.error } };
         }
         case 'setSettings': {
-            const settings = mergeIrSettings(state.settings, action.settings);
-            return { ...state, settings };
+            return changeSettings(state, action.settings);
         }
         case 'loadState': {
-            const { data, view, settings } = action.state;
-            return {
-                data: data === undefined ? state.data : { spectra: [...data.spectra] },
-                view: { ...state.view, ...view },
-                settings: mergeIrSettings(state.settings, settings),
-            };
+            return restoreState(state, action.state);
         }
         case 'clear': {
             if (state.data.spectra.length === 0 && state.view.error === null) {
@@ -151,27 +155,6 @@ export function irReducer(state, action) {
         // no default
     }
 }
-/**
- * Change one spectrum, leaving the state alone when it did not change.
- * @param state - The state in force.
- * @param id - Which spectrum.
- * @param change - What to make of it; return it unchanged for no change.
- * @returns The new state, or the old one.
- */
-function mapSpectrum(state, id, change) {
-    let changed = false;
-    const spectra = state.data.spectra.map((spectrum) => {
-        if (spectrum.id !== id)
-            return spectrum;
-        const next = change(spectrum);
-        if (next !== spectrum)
-            changed = true;
-        return next;
-    });
-    if (!changed)
-        return state;
-    return { ...state, data: { spectra }, view: { ...state.view, error: null } };
-}
 /**
  * Refuse an action, saying why.
  * @param state - The state in force.

package/lib/ir/core/irReducer.js.map

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package/lib/ir/core/irSpectrum.d.ts

@@ -22,6 +22,7 @@
  */
 import type { DataXY } from 'cheminfo-types';
 import type { ChartDomain } from '../../chart/core/chartDomain.ts';
+import type { IrBand } from './irBand.ts';
 /**
  * One trace of a measurement: wavenumber against whichever value axis is drawn.
  *
@@ -141,6 +142,20 @@ export interface IrSpectrum {
      * @default false
      */
     excludeFromDomain?: boolean;
+    /**
+     * The bands picked on it, ascending by wavenumber. The viewer picks them
+     * when a spectrum arrives without any; a host may hand them over with it, as
+     * a notebook that keeps them does.
+     * @default undefined
+     */
+    bands?: IrBand[];
+    /**
+     * Whether `bands` were picked by hand — edited in the viewer, or handed over
+     * — rather than found with the picking settings, which re-pick only a list
+     * that was not.
+     * @default false
+     */
+    bandsByHand?: boolean;
 }
 /**
  * The window the chart is showing, in data units.

package/lib/ir/core/irSpectrum.d.ts.map

@@ -1 +1 @@
-{"version":3,"file":"irSpectrum.d.ts","sourceRoot":"","sources":["../../../src/ir/core/irSpectrum.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;;;;;;;;;;GAqBG;AAEH,OAAO,KAAK,EAAE,MAAM,EAAE,MAAM,gBAAgB,CAAC;AAE7C,OAAO,KAAK,EAAE,WAAW,EAAE,MAAM,iCAAiC,CAAC;AAEnE;;;;;;;GAOG;AACH,MAAM,MAAM,OAAO,GAAG,MAAM,CAAC,YAAY,CAAC,CAAC;AAE3C;;;GAGG;AACH,MAAM,MAAM,QAAQ,GAAG,OAAO,GAAG,KAAK,GAAG,MAAM,GAAG,KAAK,GAAG,YAAY,CAAC;AAEvE;;;;;GAKG;AACH,MAAM,WAAW,QAAQ;IACvB,mCAAmC;IACnC,MAAM,EAAE,QAAQ,CAAC;IACjB;;;OAGG;IACH,QAAQ,CAAC,EAAE,MAAM,CAAC;IAClB;;;OAGG;IACH,UAAU,CAAC,EAAE,MAAM,CAAC;IACpB;;;;;;;;OAQG;IACH,QAAQ,CAAC,EAAE,MAAM,CAAC;CACnB;AAED,wCAAwC;AACxC,MAAM,WAAW,WAAW;IAC1B,kEAAkE;IAClE,KAAK,EAAE,MAAM,CAAC;IACd,uCAAuC;IACvC,KAAK,EAAE,MAAM,CAAC;CACf;AAED;;;;;;;GAOG;AACH,MAAM,WAAW,MAAM;IACrB,2DAA2D;IAC3D,KAAK,EAAE,MAAM,GAAG,IAAI,CAAC;IACrB,uDAAuD;IACvD,MAAM,EAAE,WAAW,EAAE,CAAC;CACvB;AAED;;;GAGG;AACH,MAAM,MAAM,MAAM,GAAG,YAAY,GAAG,eAAe,GAAG,WAAW,CAAC;AAElE,2CAA2C;AAC3C,MAAM,WAAW,UAAU;IACzB,sEAAsE;IACtE,EAAE,EAAE,MAAM,CAAC;IACX,oEAAoE;IACpE,IAAI,EAAE,MAAM,CAAC;IACb,iCAAiC;IACjC,KAAK,EAAE,MAAM,CAAC;IACd;;;;;;;;;OASG;IACH,UAAU,EAAE,YAAY,CAAC;IACzB;;;;OAIG;IACH,UAAU,CAAC,EAAE,YAAY,CAAC;IAC1B;;;OAGG;IACH,aAAa,CAAC,EAAE,YAAY,CAAC;IAC7B;;;;OAIG;IACH,SAAS,CAAC,EAAE,YAAY,CAAC;IACzB,6EAA6E;IAC7E,IAAI,EAAE,MAAM,GAAG,IAAI,CAAC;IACpB,0BAA0B;IAC1B,MAAM,EAAE,QAAQ,CAAC;IACjB,2BAA2B;IAC3B,OAAO,EAAE,OAAO,CAAC;IACjB;;;;;OAKG;IACH,iBAAiB,CAAC,EAAE,OAAO,CAAC;CAC7B;AAED;;;;;;;GAOG;AACH,MAAM,MAAM,QAAQ,GAAG,WAAW,CAAC;AAEnC;;;;;;;;;;GAUG;AACH,wBAAgB,OAAO,CACrB,QAAQ,EAAE,UAAU,EACpB,IAAI,EAAE,MAAM,GACX,OAAO,GAAG,SAAS,CAKrB"}
+{"version":3,"file":"irSpectrum.d.ts","sourceRoot":"","sources":["../../../src/ir/core/irSpectrum.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;;;;;;;;;;GAqBG;AAEH,OAAO,KAAK,EAAE,MAAM,EAAE,MAAM,gBAAgB,CAAC;AAE7C,OAAO,KAAK,EAAE,WAAW,EAAE,MAAM,iCAAiC,CAAC;AAEnE,OAAO,KAAK,EAAE,MAAM,EAAE,MAAM,aAAa,CAAC;AAE1C;;;;;;;GAOG;AACH,MAAM,MAAM,OAAO,GAAG,MAAM,CAAC,YAAY,CAAC,CAAC;AAE3C;;;GAGG;AACH,MAAM,MAAM,QAAQ,GAAG,OAAO,GAAG,KAAK,GAAG,MAAM,GAAG,KAAK,GAAG,YAAY,CAAC;AAEvE;;;;;GAKG;AACH,MAAM,WAAW,QAAQ;IACvB,mCAAmC;IACnC,MAAM,EAAE,QAAQ,CAAC;IACjB;;;OAGG;IACH,QAAQ,CAAC,EAAE,MAAM,CAAC;IAClB;;;OAGG;IACH,UAAU,CAAC,EAAE,MAAM,CAAC;IACpB;;;;;;;;OAQG;IACH,QAAQ,CAAC,EAAE,MAAM,CAAC;CACnB;AAED,wCAAwC;AACxC,MAAM,WAAW,WAAW;IAC1B,kEAAkE;IAClE,KAAK,EAAE,MAAM,CAAC;IACd,uCAAuC;IACvC,KAAK,EAAE,MAAM,CAAC;CACf;AAED;;;;;;;GAOG;AACH,MAAM,WAAW,MAAM;IACrB,2DAA2D;IAC3D,KAAK,EAAE,MAAM,GAAG,IAAI,CAAC;IACrB,uDAAuD;IACvD,MAAM,EAAE,WAAW,EAAE,CAAC;CACvB;AAED;;;GAGG;AACH,MAAM,MAAM,MAAM,GAAG,YAAY,GAAG,eAAe,GAAG,WAAW,CAAC;AAElE,2CAA2C;AAC3C,MAAM,WAAW,UAAU;IACzB,sEAAsE;IACtE,EAAE,EAAE,MAAM,CAAC;IACX,oEAAoE;IACpE,IAAI,EAAE,MAAM,CAAC;IACb,iCAAiC;IACjC,KAAK,EAAE,MAAM,CAAC;IACd;;;;;;;;;OASG;IACH,UAAU,EAAE,YAAY,CAAC;IACzB;;;;OAIG;IACH,UAAU,CAAC,EAAE,YAAY,CAAC;IAC1B;;;OAGG;IACH,aAAa,CAAC,EAAE,YAAY,CAAC;IAC7B;;;;OAIG;IACH,SAAS,CAAC,EAAE,YAAY,CAAC;IACzB,6EAA6E;IAC7E,IAAI,EAAE,MAAM,GAAG,IAAI,CAAC;IACpB,0BAA0B;IAC1B,MAAM,EAAE,QAAQ,CAAC;IACjB,2BAA2B;IAC3B,OAAO,EAAE,OAAO,CAAC;IACjB;;;;;OAKG;IACH,iBAAiB,CAAC,EAAE,OAAO,CAAC;IAC5B;;;;;OAKG;IACH,KAAK,CAAC,EAAE,MAAM,EAAE,CAAC;IACjB;;;;;OAKG;IACH,WAAW,CAAC,EAAE,OAAO,CAAC;CACvB;AAED;;;;;;;GAOG;AACH,MAAM,MAAM,QAAQ,GAAG,WAAW,CAAC;AAEnC;;;;;;;;;;GAUG;AACH,wBAAgB,OAAO,CACrB,QAAQ,EAAE,UAAU,EACpB,IAAI,EAAE,MAAM,GACX,OAAO,GAAG,SAAS,CAKrB"}

package/lib/ir/core/irSpectrum.js.map

@@ -1 +1 @@
-{"version":3,"file":"irSpectrum.js","sourceRoot":"","sources":["../../../src/ir/core/irSpectrum.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;;;;;;;;;;GAqBG;AA+IH;;;;;;;;;;GAUG;AACH,MAAM,UAAU,OAAO,CACrB,QAAoB,EACpB,IAAY;IAEZ,MAAM,MAAM,GAAG,QAAQ,CAAC,IAAI,CAAC,CAAC;IAC9B,OAAO,MAAM,KAAK,SAAS;QACzB,CAAC,CAAC,SAAS;QACX,CAAC,CAAC,EAAE,CAAC,EAAE,QAAQ,CAAC,UAAU,EAAE,CAAC,EAAE,MAAM,EAAE,CAAC;AAC5C,CAAC"}
+{"version":3,"file":"irSpectrum.js","sourceRoot":"","sources":["../../../src/ir/core/irSpectrum.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;;;;;;;;;;GAqBG;AA+JH;;;;;;;;;;GAUG;AACH,MAAM,UAAU,OAAO,CACrB,QAAoB,EACpB,IAAY;IAEZ,MAAM,MAAM,GAAG,QAAQ,CAAC,IAAI,CAAC,CAAC;IAC9B,OAAO,MAAM,KAAK,SAAS;QACzB,CAAC,CAAC,SAAS;QACX,CAAC,CAAC,EAAE,CAAC,EAAE,QAAQ,CAAC,UAAU,EAAE,CAAC,EAAE,MAAM,EAAE,CAAC;AAC5C,CAAC"}

package/lib/ir/core/irState.d.ts

@@ -7,10 +7,10 @@
  * `settings` is the workspace, which is how every spectrum is drawn whichever
  * ones happen to be open.
  *
- * The bands are **not** in here. They are derived from the spectra and the
- * picking settings, so holding them would mean holding an answer that has to be
- * kept in step with its own inputs — `useIrEditor` recomputes them instead, and
- * a stale band is then impossible rather than merely unlikely.
+ * The bands are in `data`, each spectrum carrying its own: picked when it
+ * arrives, picked again by the reducer when the settings change while they were
+ * found automatically, and left alone once picked by hand. That is what lets a
+ * band be added or taken away, and a list be handed to a host and back.
  */
 import type { IrPanelId, IrSidePanelId } from './irSidePanels.ts';
 import type { IrDomain, IrMode, IrSpectrum } from './irSpectrum.ts';
@@ -21,8 +21,11 @@ export interface IrData {
     /** The spectra, in the order they were loaded. */
     spectra: IrSpectrum[];
 }
-/** What a drag across the chart is for while it is chosen. */
-export type IrTool = 'read' | 'box';
+/**
+ * What a drag across the chart is for while it is chosen, and for `pick`, what
+ * a click is: a band added where it lands, or taken away.
+ */
+export type IrTool = 'read' | 'box' | 'pick';
 /** Where you are in the viewer. */
 export interface IrView {
     /** Identity of the spectrum the panels act on, `null` for none. */

package/lib/ir/core/irState.d.ts.map

@@ -1 +1 @@
-{"version":3,"file":"irState.d.ts","sourceRoot":"","sources":["../../../src/ir/core/irState.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;;GAaG;AAEH,OAAO,KAAK,EAAE,SAAS,EAAE,aAAa,EAAE,MAAM,mBAAmB,CAAC;AAClE,OAAO,KAAK,EAAE,QAAQ,EAAE,MAAM,EAAE,UAAU,EAAE,MAAM,iBAAiB,CAAC;AACpE,OAAO,KAAK,EAAE,WAAW,EAAE,MAAM,kBAAkB,CAAC;AAEpD,OAAO,KAAK,EAAE,gBAAgB,EAAE,MAAM,gBAAgB,CAAC;AAEvD,uCAAuC;AACvC,MAAM,WAAW,MAAM;IACrB,kDAAkD;IAClD,OAAO,EAAE,UAAU,EAAE,CAAC;CACvB;AAED,8DAA8D;AAC9D,MAAM,MAAM,MAAM,GAAG,MAAM,GAAG,KAAK,CAAC;AAEpC,mCAAmC;AACnC,MAAM,WAAW,MAAM;IACrB,mEAAmE;IACnE,UAAU,EAAE,MAAM,GAAG,IAAI,CAAC;IAC1B;;;;;;OAMG;IACH,MAAM,EAAE,QAAQ,GAAG,IAAI,CAAC;IACxB,qDAAqD;IACrD,IAAI,EAAE,MAAM,CAAC;IACb;;;OAGG;IACH,YAAY,EAAE,SAAS,EAAE,CAAC;IAC1B,uEAAuE;IACvE,KAAK,EAAE,MAAM,GAAG,IAAI,CAAC;CACtB;AAED,2EAA2E;AAC3E,MAAM,WAAW,UAAU;IACzB;;;OAGG;IACH,SAAS,EAAE,WAAW,CAAC;IACvB,iFAAiF;IACjF,IAAI,EAAE,MAAM,CAAC;IACb,2CAA2C;IAC3C,SAAS,EAAE,OAAO,CAAC;IACnB,8CAA8C;IAC9C,OAAO,EAAE,gBAAgB,CAAC;IAC1B,6EAA6E;IAC7E,eAAe,EAAE,OAAO,CAAC;IACzB,wDAAwD;IACxD,UAAU,EAAE,MAAM,CAAC;IACnB,6EAA6E;IAC7E,mBAAmB,EAAE,MAAM,CAAC;CAC7B;AAED,mCAAmC;AACnC,MAAM,WAAW,OAAO;IACtB,iCAAiC;IACjC,IAAI,EAAE,MAAM,CAAC;IACb,mCAAmC;IACnC,IAAI,EAAE,MAAM,CAAC;IACb,sCAAsC;IACtC,QAAQ,EAAE,UAAU,CAAC;CACtB;AAED,4DAA4D;AAC5D,MAAM,WAAW,cAAc;IAC7B,kCAAkC;IAClC,IAAI,CAAC,EAAE,MAAM,CAAC;IACd,iCAAiC;IACjC,IAAI,CAAC,EAAE,OAAO,CAAC,MAAM,CAAC,CAAC;IACvB,wCAAwC;IACxC,QAAQ,CAAC,EAAE,OAAO,CAAC,UAAU,CAAC,CAAC;CAChC;AAED,6EAA6E;AAC7E,eAAO,MAAM,kBAAkB,EAAE,aAAyB,CAAC;AAE3D;;;;;;GAMG;AACH,eAAO,MAAM,mBAAmB,EAAE,aAAa,EAAyB,CAAC;AAEzE,iEAAiE;AACjE,eAAO,MAAM,mBAAmB,MAAM,CAAC;AAEvC,2CAA2C;AAC3C,eAAO,MAAM,mBAAmB,KAAK,CAAC;AAEtC,0DAA0D;AAC1D,eAAO,MAAM,eAAe,EAAE,gBAG7B,CAAC;AAEF,gDAAgD;AAChD,eAAO,MAAM,gBAAgB,EAAE,UAQ9B,CAAC;AAEF,8BAA8B;AAC9B,MAAM,WAAW,oBAAoB;IACnC;;;OAGG;IACH,OAAO,CAAC,EAAE,UAAU,EAAE,CAAC;IACvB;;;;;OAKG;IACH,QAAQ,CAAC,EAAE,OAAO,CAAC,UAAU,CAAC,CAAC;IAC/B;;;OAGG;IACH,QAAQ,CAAC,EAAE,SAAS,SAAS,EAAE,CAAC;CACjC;AAED;;;;;;;;GAQG;AACH,wBAAgB,aAAa,CAAC,OAAO,GAAE,oBAAyB,GAAG,OAAO,CAmBzE;AAED;;;;;;;;;;;;;GAaG;AACH,wBAAgB,eAAe,CAC7B,OAAO,EAAE,UAAU,EACnB,MAAM,GAAE,OAAO,CAAC,UAAU,CAAM,GAC/B,UAAU,CAmBZ;AAED;;;;;;;;;GASG;AACH,wBAAgB,UAAU,CAAC,MAAM,EAAE,QAAQ,GAAG,OAAO,CAEpD"}
+{"version":3,"file":"irState.d.ts","sourceRoot":"","sources":["../../../src/ir/core/irState.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;;GAaG;AAEH,OAAO,KAAK,EAAE,SAAS,EAAE,aAAa,EAAE,MAAM,mBAAmB,CAAC;AAClE,OAAO,KAAK,EAAE,QAAQ,EAAE,MAAM,EAAE,UAAU,EAAE,MAAM,iBAAiB,CAAC;AACpE,OAAO,KAAK,EAAE,WAAW,EAAE,MAAM,kBAAkB,CAAC;AAEpD,OAAO,KAAK,EAAE,gBAAgB,EAAE,MAAM,gBAAgB,CAAC;AAGvD,uCAAuC;AACvC,MAAM,WAAW,MAAM;IACrB,kDAAkD;IAClD,OAAO,EAAE,UAAU,EAAE,CAAC;CACvB;AAED;;;GAGG;AACH,MAAM,MAAM,MAAM,GAAG,MAAM,GAAG,KAAK,GAAG,MAAM,CAAC;AAE7C,mCAAmC;AACnC,MAAM,WAAW,MAAM;IACrB,mEAAmE;IACnE,UAAU,EAAE,MAAM,GAAG,IAAI,CAAC;IAC1B;;;;;;OAMG;IACH,MAAM,EAAE,QAAQ,GAAG,IAAI,CAAC;IACxB,qDAAqD;IACrD,IAAI,EAAE,MAAM,CAAC;IACb;;;OAGG;IACH,YAAY,EAAE,SAAS,EAAE,CAAC;IAC1B,uEAAuE;IACvE,KAAK,EAAE,MAAM,GAAG,IAAI,CAAC;CACtB;AAED,2EAA2E;AAC3E,MAAM,WAAW,UAAU;IACzB;;;OAGG;IACH,SAAS,EAAE,WAAW,CAAC;IACvB,iFAAiF;IACjF,IAAI,EAAE,MAAM,CAAC;IACb,2CAA2C;IAC3C,SAAS,EAAE,OAAO,CAAC;IACnB,8CAA8C;IAC9C,OAAO,EAAE,gBAAgB,CAAC;IAC1B,6EAA6E;IAC7E,eAAe,EAAE,OAAO,CAAC;IACzB,wDAAwD;IACxD,UAAU,EAAE,MAAM,CAAC;IACnB,6EAA6E;IAC7E,mBAAmB,EAAE,MAAM,CAAC;CAC7B;AAED,mCAAmC;AACnC,MAAM,WAAW,OAAO;IACtB,iCAAiC;IACjC,IAAI,EAAE,MAAM,CAAC;IACb,mCAAmC;IACnC,IAAI,EAAE,MAAM,CAAC;IACb,sCAAsC;IACtC,QAAQ,EAAE,UAAU,CAAC;CACtB;AAED,4DAA4D;AAC5D,MAAM,WAAW,cAAc;IAC7B,kCAAkC;IAClC,IAAI,CAAC,EAAE,MAAM,CAAC;IACd,iCAAiC;IACjC,IAAI,CAAC,EAAE,OAAO,CAAC,MAAM,CAAC,CAAC;IACvB,wCAAwC;IACxC,QAAQ,CAAC,EAAE,OAAO,CAAC,UAAU,CAAC,CAAC;CAChC;AAED,6EAA6E;AAC7E,eAAO,MAAM,kBAAkB,EAAE,aAAyB,CAAC;AAE3D;;;;;;GAMG;AACH,eAAO,MAAM,mBAAmB,EAAE,aAAa,EAAyB,CAAC;AAEzE,iEAAiE;AACjE,eAAO,MAAM,mBAAmB,MAAM,CAAC;AAEvC,2CAA2C;AAC3C,eAAO,MAAM,mBAAmB,KAAK,CAAC;AAEtC,0DAA0D;AAC1D,eAAO,MAAM,eAAe,EAAE,gBAG7B,CAAC;AAEF,gDAAgD;AAChD,eAAO,MAAM,gBAAgB,EAAE,UAQ9B,CAAC;AAEF,8BAA8B;AAC9B,MAAM,WAAW,oBAAoB;IACnC;;;OAGG;IACH,OAAO,CAAC,EAAE,UAAU,EAAE,CAAC;IACvB;;;;;OAKG;IACH,QAAQ,CAAC,EAAE,OAAO,CAAC,UAAU,CAAC,CAAC;IAC/B;;;OAGG;IACH,QAAQ,CAAC,EAAE,SAAS,SAAS,EAAE,CAAC;CACjC;AAED;;;;;;;;GAQG;AACH,wBAAgB,aAAa,CAAC,OAAO,GAAE,oBAAyB,GAAG,OAAO,CAsBzE;AAED;;;;;;;;;;;;;GAaG;AACH,wBAAgB,eAAe,CAC7B,OAAO,EAAE,UAAU,EACnB,MAAM,GAAE,OAAO,CAAC,UAAU,CAAM,GAC/B,UAAU,CAmBZ;AAED;;;;;;;;;GASG;AACH,wBAAgB,UAAU,CAAC,MAAM,EAAE,QAAQ,GAAG,OAAO,CAEpD"}

package/lib/ir/core/irState.js

@@ -7,12 +7,13 @@
  * `settings` is the workspace, which is how every spectrum is drawn whichever
  * ones happen to be open.
  *
- * The bands are **not** in here. They are derived from the spectra and the
- * picking settings, so holding them would mean holding an answer that has to be
- * kept in step with its own inputs — `useIrEditor` recomputes them instead, and
- * a stale band is then impossible rather than merely unlikely.
+ * The bands are in `data`, each spectrum carrying its own: picked when it
+ * arrives, picked again by the reducer when the settings change while they were
+ * found automatically, and left alone once picked by hand. That is what lets a
+ * band be added or taken away, and a list be handed to a host and back.
  */
 import { defaultIrMode, irModeFor, offersIrMode } from "./irTechnique.js";
+import { withBands } from "./spectrumBands.js";
 /** The panel the splitter brings back when it is dragged open on nothing. */
 export const DEFAULT_SIDE_PANEL = 'spectra';
 /**
@@ -59,8 +60,11 @@ export function createIrState(options = {}) {
         technique,
         mode: defaultIrMode(technique),
     };
+    const merged = mergeIrSettings(opened, settings);
     return {
-        data: { spectra: [...spectra] },
+        data: {
+            spectra: spectra.map((spectrum) => withBands(spectrum, merged.picking)),
+        },
         view: {
             selectedId: spectra[0]?.id ?? null,
             domain: null,
@@ -68,7 +72,7 @@ export function createIrState(options = {}) {
             openPanelIds: [...(panelIds ?? DEFAULT_SIDE_PANELS)],
             error: null,
         },
-        settings: mergeIrSettings(opened, settings),
+        settings: merged,
     };
 }
 /**

package/lib/ir/core/irState.js.map

@@ -1 +1 @@
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package/lib/ir/core/pickBands.d.ts

@@ -10,6 +10,7 @@
  * between the bands and miss every band there is. A Raman spectrum is picked on
  * its intensity, by `ramanBands`, with the same picker.
  */
+import type { MeasurementXY } from 'cheminfo-types';
 import type { IrBand } from './irBand.ts';
 import type { IrSpectrum } from './irSpectrum.ts';
 /** How the bands are picked. */
@@ -68,4 +69,17 @@ export interface PickBandsOptions {
  * @returns The bands, ascending by wavenumber.
  */
 export declare function pickBands(spectrum: IrSpectrum, options?: PickBandsOptions): IrBand[];
+/**
+ * The spectrum as `ir-spectrum` wants it.
+ *
+ * The `t` variable is given its extremes, because that is what the strength
+ * letter is worked out from: without them the conversion assumes a spectrum
+ * running the full 0 to 100 percent, and every band of a shallow ATR trace that
+ * never leaves the eighties comes back weak.
+ * @param wavenumber - The wavenumbers, ascending.
+ * @param absorbance - Absorbance at each.
+ * @param transmittance - Percent transmittance at each.
+ * @returns A measurement carrying all three variables.
+ */
+export declare function infraredMeasurement(wavenumber: Float64Array, absorbance: Float64Array, transmittance: Float64Array): MeasurementXY;
 //# sourceMappingURL=pickBands.d.ts.map

package/lib/ir/core/pickBands.d.ts.map

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