react-cheminfo 0.70.0 → 0.72.0

package/lib/ir/core/pickBands.js

@@ -14,6 +14,12 @@ import { autoPeakPicking } from 'ir-spectrum';
 import { xMaxValue, xMinValue } from 'ml-spectra-processing';
 import { bandHeight } from "./irBand.js";
 import { ramanBands } from "./ramanBands.js";
+/**
+ * How many points the picker smooths over before it looks for a band. `ml-gsd`
+ * refuses a trace shorter than that — a few points typed in by hand — rather
+ * than finding no band in it.
+ */
+const SMOOTHING_WINDOW = 9;
 /**
  * Pick the bands of one spectrum.
  *
@@ -35,7 +41,7 @@ import { ramanBands } from "./ramanBands.js";
  */
 export function pickBands(spectrum, options = {}) {
     const { from, to, minRelativeHeight = 0.02, minPeakWidth = 4, limit, } = options;
-    if (spectrum.wavenumber.length < 2)
+    if (spectrum.wavenumber.length < SMOOTHING_WINDOW)
         return [];
     const picking = {
         minMaxRatio: minRelativeHeight,
@@ -52,37 +58,6 @@ export function pickBands(spectrum, options = {}) {
         : bands.toSorted(byDescendingHeight).slice(0, limit);
     return kept.toSorted(byAscendingWavenumber);
 }
-/**
- * The bands of an infrared spectrum, picked on its absorbance.
- * @param spectrum - The spectrum to pick from.
- * @param picking - Where to pick, and how finely.
- * @returns The bands, in the order they were found; none when the spectrum
- * carries only one of its two axes, since the strength is read off the other.
- */
-function infraredBands(spectrum, picking) {
-    const { id, wavenumber, absorbance, transmittance } = spectrum;
-    if (absorbance === undefined || transmittance === undefined)
-        return [];
-    const picked = autoPeakPicking(measurementOf(wavenumber, absorbance, transmittance), 
-    // Absorbance, because a band is a maximum there and a minimum in the other.
-    { yVariable: 'a', ...picking });
-    const bands = [];
-    for (const peak of picked) {
-        if (!Number.isFinite(peak.wavenumber))
-            continue;
-        bands.push({
-            spectrumId: id,
-            wavenumber: peak.wavenumber,
-            absorbance: peak.absorbance,
-            // `ConvertedPeak.transmittance` is a fraction where the spectrum's own
-            // transmittance is a percentage; brought onto the one scale here so that
-            // nothing downstream has to remember which of the two it is holding.
-            transmittance: peak.transmittance * 100,
-            strength: peak.kind,
-        });
-    }
-    return bands;
-}
 /**
  * The spectrum as `ir-spectrum` wants it.
  *
@@ -95,7 +70,7 @@ function infraredBands(spectrum, picking) {
  * @param transmittance - Percent transmittance at each.
  * @returns A measurement carrying all three variables.
  */
-function measurementOf(wavenumber, absorbance, transmittance) {
+export function infraredMeasurement(wavenumber, absorbance, transmittance) {
     const percent = {
         label: 'Transmittance (%)',
         units: '%',
@@ -127,6 +102,37 @@ function measurementOf(wavenumber, absorbance, transmittance) {
         },
     };
 }
+/**
+ * The bands of an infrared spectrum, picked on its absorbance.
+ * @param spectrum - The spectrum to pick from.
+ * @param picking - Where to pick, and how finely.
+ * @returns The bands, in the order they were found; none when the spectrum
+ * carries only one of its two axes, since the strength is read off the other.
+ */
+function infraredBands(spectrum, picking) {
+    const { id, wavenumber, absorbance, transmittance } = spectrum;
+    if (absorbance === undefined || transmittance === undefined)
+        return [];
+    const picked = autoPeakPicking(infraredMeasurement(wavenumber, absorbance, transmittance), 
+    // Absorbance, because a band is a maximum there and a minimum in the other.
+    { yVariable: 'a', ...picking });
+    const bands = [];
+    for (const peak of picked) {
+        if (!Number.isFinite(peak.wavenumber))
+            continue;
+        bands.push({
+            spectrumId: id,
+            wavenumber: peak.wavenumber,
+            absorbance: peak.absorbance,
+            // `ConvertedPeak.transmittance` is a fraction where the spectrum's own
+            // transmittance is a percentage; brought onto the one scale here so that
+            // nothing downstream has to remember which of the two it is holding.
+            transmittance: peak.transmittance * 100,
+            strength: peak.kind,
+        });
+    }
+    return bands;
+}
 /**
  * Order two bands by height, tallest first.
  * @param first - One band.

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

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

@@ -15,7 +15,7 @@
  * strong above.
  */
 import { autoPeakPicking } from 'ir-spectrum';
-import type { IrBand } from './irBand.ts';
+import type { IrBand, IrBandStrength } from './irBand.ts';
 import type { IrSpectrum } from './irSpectrum.ts';
 /** What the picker is asked, whichever technique it picks for. */
 export type PeakPickingOptions = NonNullable<Parameters<typeof autoPeakPicking>[1]>;
@@ -27,4 +27,12 @@ export type PeakPickingOptions = NonNullable<Parameters<typeof autoPeakPicking>[
  * @returns The bands, in the order they were found.
  */
 export declare function ramanBands(spectrum: IrSpectrum, intensity: Float64Array, picking: PeakPickingOptions): IrBand[];
+/**
+ * How strong a band is, from where its top sits in the spectrum's range.
+ * @param value - The band's intensity.
+ * @param lowest - The spectrum's lowest intensity.
+ * @param highest - Its highest.
+ * @returns The letter a correlation table would use.
+ */
+export declare function intensityStrength(value: number, lowest: number, highest: number): IrBandStrength;
 //# sourceMappingURL=ramanBands.d.ts.map

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

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

@@ -42,7 +42,7 @@ export function ramanBands(spectrum, intensity, picking) {
             spectrumId: id,
             wavenumber: peak.wavenumber,
             intensity: value,
-            strength: strengthOf(value, min, max),
+            strength: intensityStrength(value, min, max),
         });
     }
     return bands;
@@ -54,7 +54,7 @@ export function ramanBands(spectrum, intensity, picking) {
  * @param highest - Its highest.
  * @returns The letter a correlation table would use.
  */
-function strengthOf(value, lowest, highest) {
+export function intensityStrength(value, lowest, highest) {
     const position = (value - lowest) / (highest - lowest);
     if (position < WEAK_BELOW)
         return 'w';

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

@@ -1 +1 @@
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+{"version":3,"file":"ramanBands.js","sourceRoot":"","sources":["../../../src/ir/core/ramanBands.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;;;;GAeG;AAGH,OAAO,EAAE,eAAe,EAAE,MAAM,aAAa,CAAC;AAC9C,OAAO,EAAE,iBAAiB,EAAE,aAAa,EAAE,MAAM,uBAAuB,CAAC;AAUzE;;;;;;GAMG;AACH,MAAM,UAAU,UAAU,CACxB,QAAoB,EACpB,SAAuB,EACvB,OAA2B;IAE3B,MAAM,EAAE,EAAE,EAAE,UAAU,EAAE,GAAG,QAAQ,CAAC;IACpC,MAAM,MAAM,GAAG,eAAe,CAAC,aAAa,CAAC,UAAU,EAAE,SAAS,CAAC,EAAE;QACnE,GAAG,OAAO;QACV,SAAS,EAAE,GAAG;KACf,CAAC,CAAC;IACH,MAAM,EAAE,GAAG,EAAE,GAAG,EAAE,GAAG,aAAa,CAAC,SAAS,CAAC,CAAC;IAE9C,MAAM,KAAK,GAAa,EAAE,CAAC;IAC3B,KAAK,MAAM,IAAI,IAAI,MAAM,EAAE,CAAC;QAC1B,IAAI,CAAC,MAAM,CAAC,QAAQ,CAAC,IAAI,CAAC,UAAU,CAAC;YAAE,SAAS;QAChD,uEAAuE;QACvE,MAAM,KAAK,GAAG,SAAS,CAAC,iBAAiB,CAAC,UAAU,EAAE,IAAI,CAAC,UAAU,CAAC,CAAC,CAAC;QACxE,IAAI,KAAK,KAAK,SAAS;YAAE,SAAS;QAClC,KAAK,CAAC,IAAI,CAAC;YACT,UAAU,EAAE,EAAE;YACd,UAAU,EAAE,IAAI,CAAC,UAAU;YAC3B,SAAS,EAAE,KAAK;YAChB,QAAQ,EAAE,iBAAiB,CAAC,KAAK,EAAE,GAAG,EAAE,GAAG,CAAC;SAC7C,CAAC,CAAC;IACL,CAAC;IACD,OAAO,KAAK,CAAC;AACf,CAAC;AAED;;;;;;GAMG;AACH,MAAM,UAAU,iBAAiB,CAC/B,KAAa,EACb,MAAc,EACd,OAAe;IAEf,MAAM,QAAQ,GAAG,CAAC,KAAK,GAAG,MAAM,CAAC,GAAG,CAAC,OAAO,GAAG,MAAM,CAAC,CAAC;IACvD,IAAI,QAAQ,GAAG,UAAU;QAAE,OAAO,GAAG,CAAC;IACtC,IAAI,QAAQ,GAAG,YAAY;QAAE,OAAO,GAAG,CAAC;IACxC,OAAO,GAAG,CAAC;AACb,CAAC;AAED,kEAAkE;AAClE,MAAM,UAAU,GAAG,IAAI,CAAC;AAExB,4DAA4D;AAC5D,MAAM,YAAY,GAAG,IAAI,CAAC;AAE1B;;;;;GAKG;AACH,SAAS,aAAa,CACpB,KAAmB,EACnB,SAAuB;IAEvB,OAAO;QACL,SAAS,EAAE;YACT,CAAC,EAAE,EAAE,KAAK,EAAE,aAAa,EAAE,KAAK,EAAE,MAAM,EAAE,MAAM,EAAE,GAAG,EAAE,IAAI,EAAE,KAAK,EAAE;YACpE,CAAC,EAAE,EAAE,KAAK,EAAE,WAAW,EAAE,KAAK,EAAE,EAAE,EAAE,MAAM,EAAE,GAAG,EAAE,IAAI,EAAE,SAAS,EAAE;SACnE;KACF,CAAC;AACJ,CAAC"}

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

@@ -0,0 +1,46 @@
+/**
+ * The bands a spectrum carries.
+ *
+ * A spectrum arriving without bands is picked once, with the picking settings
+ * in force, and from then on its bands are part of it: they travel to a host
+ * with it, and a host's own reach the chart. Bands found automatically follow
+ * the settings — moving the threshold picks them again — while bands picked by
+ * hand, or handed over, are left as they are.
+ */
+import type { IrBand } from './irBand.ts';
+import type { IrSpectrum } from './irSpectrum.ts';
+import type { PickBandsOptions } from './pickBands.ts';
+/**
+ * A spectrum carrying its bands: picked now when it has none, its own kept and
+ * put in order otherwise.
+ * @param spectrum - The spectrum, as it arrived.
+ * @param picking - How to pick it, if it has to be.
+ * @returns The spectrum with its bands; the same object when it had them, in
+ * order.
+ */
+export declare function withBands(spectrum: IrSpectrum, picking: PickBandsOptions): IrSpectrum;
+/**
+ * A spectrum's bands picked again with other settings, unless they were picked
+ * by hand.
+ * @param spectrum - The spectrum.
+ * @param picking - The settings now in force.
+ * @returns The spectrum re-picked, or the same object when its bands are its
+ * own.
+ */
+export declare function repickBands(spectrum: IrSpectrum, picking: PickBandsOptions): IrSpectrum;
+/**
+ * Bands as a spectrum holds them: ascending, one per wavenumber, each naming
+ * the spectrum, and none at a wavenumber that is not a number.
+ * @param spectrumId - The spectrum they belong to.
+ * @param bands - The bands, in any order.
+ * @returns The bands in order; the same array when they already were.
+ */
+export declare function orderedBands(spectrumId: string, bands: IrBand[]): IrBand[];
+/**
+ * Whether two picking settings pick the same bands.
+ * @param first - One.
+ * @param second - The other.
+ * @returns Whether every option agrees.
+ */
+export declare function samePicking(first: PickBandsOptions, second: PickBandsOptions): boolean;
+//# sourceMappingURL=spectrumBands.d.ts.map

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

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

@@ -0,0 +1,98 @@
+/**
+ * The bands a spectrum carries.
+ *
+ * A spectrum arriving without bands is picked once, with the picking settings
+ * in force, and from then on its bands are part of it: they travel to a host
+ * with it, and a host's own reach the chart. Bands found automatically follow
+ * the settings — moving the threshold picks them again — while bands picked by
+ * hand, or handed over, are left as they are.
+ */
+import { pickBands } from "./pickBands.js";
+/**
+ * A spectrum carrying its bands: picked now when it has none, its own kept and
+ * put in order otherwise.
+ * @param spectrum - The spectrum, as it arrived.
+ * @param picking - How to pick it, if it has to be.
+ * @returns The spectrum with its bands; the same object when it had them, in
+ * order.
+ */
+export function withBands(spectrum, picking) {
+    const { id, bands } = spectrum;
+    if (bands === undefined) {
+        return {
+            ...spectrum,
+            bands: pickBands(spectrum, picking),
+            bandsByHand: false,
+        };
+    }
+    const ordered = orderedBands(id, bands);
+    return ordered === bands ? spectrum : { ...spectrum, bands: ordered };
+}
+/**
+ * A spectrum's bands picked again with other settings, unless they were picked
+ * by hand.
+ * @param spectrum - The spectrum.
+ * @param picking - The settings now in force.
+ * @returns The spectrum re-picked, or the same object when its bands are its
+ * own.
+ */
+export function repickBands(spectrum, picking) {
+    if (spectrum.bandsByHand)
+        return spectrum;
+    return {
+        ...spectrum,
+        bands: pickBands(spectrum, picking),
+        bandsByHand: false,
+    };
+}
+/**
+ * Bands as a spectrum holds them: ascending, one per wavenumber, each naming
+ * the spectrum, and none at a wavenumber that is not a number.
+ * @param spectrumId - The spectrum they belong to.
+ * @param bands - The bands, in any order.
+ * @returns The bands in order; the same array when they already were.
+ */
+export function orderedBands(spectrumId, bands) {
+    if (isOrdered(spectrumId, bands))
+        return bands;
+    const kept = [];
+    for (const band of bands.toSorted(byWavenumber)) {
+        if (!Number.isFinite(band.wavenumber))
+            continue;
+        if (kept.at(-1)?.wavenumber === band.wavenumber)
+            continue;
+        kept.push(band.spectrumId === spectrumId ? band : { ...band, spectrumId });
+    }
+    return kept;
+}
+/**
+ * Whether two picking settings pick the same bands.
+ * @param first - One.
+ * @param second - The other.
+ * @returns Whether every option agrees.
+ */
+export function samePicking(first, second) {
+    return (first === second ||
+        (first.from === second.from &&
+            first.to === second.to &&
+            first.minRelativeHeight === second.minRelativeHeight &&
+            first.minPeakWidth === second.minPeakWidth &&
+            first.limit === second.limit));
+}
+function isOrdered(spectrumId, bands) {
+    let previous = Number.NEGATIVE_INFINITY;
+    for (const band of bands) {
+        const { wavenumber } = band;
+        if (band.spectrumId !== spectrumId || !Number.isFinite(wavenumber)) {
+            return false;
+        }
+        if (wavenumber <= previous)
+            return false;
+        previous = wavenumber;
+    }
+    return true;
+}
+function byWavenumber(first, second) {
+    return first.wavenumber - second.wavenumber;
+}
+//# sourceMappingURL=spectrumBands.js.map

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

@@ -0,0 +1 @@
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package/lib/ir/ui/BandRow.d.ts

@@ -15,6 +15,11 @@ export interface BandRowProps {
      * @default undefined
      */
     onHighlight?: (band: IrBand | null) => void;
+    /**
+     * Takes the band away; the row ends with the button that calls it.
+     * @default undefined — no button
+     */
+    onRemove?: (band: IrBand) => void;
 }
 /**
  * One band: where it is, how strong, and every vibration it could be.

package/lib/ir/ui/BandRow.d.ts.map

@@ -1 +1 @@
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+{"version":3,"file":"BandRow.d.ts","sourceRoot":"","sources":["../../../src/ir/ui/BandRow.tsx"],"names":[],"mappings":"AAMA,OAAO,KAAK,EAAE,YAAY,EAAE,MAAM,wBAAwB,CAAC;AAC3D,OAAO,KAAK,EAAE,MAAM,EAAE,MAAM,mBAAmB,CAAC;AAGhD,OAAO,KAAK,EAAE,MAAM,EAAE,MAAM,uBAAuB,CAAC;AAEpD,MAAM,WAAW,YAAY;IAC3B,2CAA2C;IAC3C,KAAK,EAAE,YAAY,CAAC;IACpB,sCAAsC;IACtC,IAAI,EAAE,MAAM,CAAC;IACb,+DAA+D;IAC/D,WAAW,EAAE,OAAO,CAAC;IACrB,iEAAiE;IACjE,GAAG,EAAE,OAAO,CAAC;IACb;;;OAGG;IACH,WAAW,CAAC,EAAE,CAAC,IAAI,EAAE,MAAM,GAAG,IAAI,KAAK,IAAI,CAAC;IAC5C;;;OAGG;IACH,QAAQ,CAAC,EAAE,CAAC,IAAI,EAAE,MAAM,KAAK,IAAI,CAAC;CACnC;AAED;;;;;;;;;GASG;AACH,wBAAgB,OAAO,CAAC,KAAK,EAAE,YAAY,+BA+B1C"}

package/lib/ir/ui/BandRow.js

@@ -1,5 +1,5 @@
 import { jsx as _jsx, jsxs as _jsxs } from "react/jsx-runtime";
-import { Icon } from '@blueprintjs/core';
+import { Button, Icon } from '@blueprintjs/core';
 import { panelCellStyle, panelNumberCellStyle, } from "../../panel/core/panelStyles.js";
 import { bandValue } from "../core/irBand.js";
 import { formatIrValue, formatWavenumber } from "../core/irFormat.js";
@@ -14,9 +14,9 @@ import { formatIrValue, formatWavenumber } from "../core/irFormat.js";
  * @returns The row.
  */
 export function BandRow(props) {
-    const { entry, mode, assignments, lit, onHighlight } = props;
+    const { entry, mode, assignments, lit, onHighlight, onRemove } = props;
     const { band } = entry;
-    return (_jsxs("tr", { style: lit ? litRowStyle : undefined, onPointerEnter: () => onHighlight?.(band), onPointerLeave: () => onHighlight?.(null), children: [_jsx("td", { style: panelNumberCellStyle, children: formatWavenumber(band.wavenumber) }), _jsx("td", { style: panelCellStyle, title: STRENGTH_TITLES[band.strength], children: band.strength }), _jsx("td", { style: panelNumberCellStyle, children: formatIrValue(bandValue(band, mode) ?? Number.NaN, mode) }), assignments ? _jsx(CandidatesCell, { entry: entry }) : null] }));
+    return (_jsxs("tr", { style: lit ? litRowStyle : undefined, onPointerEnter: () => onHighlight?.(band), onPointerLeave: () => onHighlight?.(null), children: [_jsx("td", { style: panelNumberCellStyle, children: formatWavenumber(band.wavenumber) }), _jsx("td", { style: panelCellStyle, title: STRENGTH_TITLES[band.strength], children: band.strength }), _jsx("td", { style: panelNumberCellStyle, children: formatIrValue(bandValue(band, mode) ?? Number.NaN, mode) }), assignments ? _jsx(CandidatesCell, { entry: entry }) : null, onRemove === undefined ? null : (_jsx("td", { style: removeCellStyle, children: _jsx(Button, { variant: "minimal", size: "small", icon: "small-cross", "aria-label": `Take away the band at ${formatWavenumber(band.wavenumber)} cm⁻¹`, onClick: () => onRemove(band) }) }))] }));
 }
 /**
  * What a band could be: the narrowest candidate, and how many more there are.
@@ -39,4 +39,5 @@ const STRENGTH_TITLES = {
     S: 'strong, relative to this spectrum',
 };
 const litRowStyle = { background: '#fff3e0' };
+const removeCellStyle = { ...panelCellStyle, padding: 0, width: 1 };
 //# sourceMappingURL=BandRow.js.map

package/lib/ir/ui/BandRow.js.map

@@ -1 +1 @@
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package/lib/ir/ui/BandsPanel.d.ts

@@ -25,6 +25,11 @@ export interface BandsPanelProps {
  * row, which is the whole reason the highlight is threaded through the shell
  * rather than held here: the two views are of one thing.
  *
+ * The list is the spectrum's own and can be edited: a band is taken away from
+ * its row, added by a click on the chart while picking by hand, and the whole
+ * list found automatically again. Once edited it is the spectrum's as picked
+ * by hand, and the threshold no longer moves it.
+ *
  * For a technique the correlation table does not cover — Raman — the column of
  * candidates and the button naming them are left out, and the table is the
  * bands themselves.

package/lib/ir/ui/BandsPanel.d.ts.map

@@ -1 +1 @@
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+{"version":3,"file":"BandsPanel.d.ts","sourceRoot":"","sources":["../../../src/ir/ui/BandsPanel.tsx"],"names":[],"mappings":"AAQA,OAAO,KAAK,EAAE,MAAM,EAAE,MAAM,mBAAmB,CAAC;AAUhD,MAAM,WAAW,eAAe;IAC9B;;;OAGG;IACH,SAAS,CAAC,EAAE,MAAM,GAAG,IAAI,CAAC;IAC1B;;;OAGG;IACH,WAAW,CAAC,EAAE,CAAC,IAAI,EAAE,MAAM,GAAG,IAAI,KAAK,IAAI,CAAC;CAC7C;AAED;;;;;;;;;;;;;;;;;;;;;;;;GAwBG;AACH,wBAAgB,UAAU,CAAC,KAAK,EAAE,eAAe,+BAyDhD"}

package/lib/ir/ui/BandsPanel.js

@@ -1,12 +1,11 @@
 import { jsx as _jsx, jsxs as _jsxs } from "react/jsx-runtime";
-import { useMemo } from 'react';
-import { Button, Toolbar } from 'react-science/ui';
-import { panelBodyStyle, panelEmptyStyle, panelHeaderCellStyle, panelStyle, panelTableStyle, panelToolbarStyle, } from "../../panel/core/panelStyles.js";
+import { panelBodyStyle, panelEmptyStyle, panelHeaderCellStyle, panelStyle, panelTableStyle, } from "../../panel/core/panelStyles.js";
+import { removeBand } from "../core/handPicking.js";
 import { sameIrBand } from "../core/irBand.js";
 import { shortModeLabel } from "../core/irFormat.js";
 import { IR_TECHNIQUE_RULES } from "../core/irTechnique.js";
 import { BandRow } from "./BandRow.js";
-import { bandsToTsv } from "./bandsTsv.js";
+import { BandsToolbar } from "./BandsToolbar.js";
 import { useIrActions, useIrEditorState } from "./irStateContext.js";
 /**
  * Every band of the selected spectrum, and everything each one might be.
@@ -22,6 +21,11 @@ import { useIrActions, useIrEditorState } from "./irStateContext.js";
  * row, which is the whole reason the highlight is threaded through the shell
  * rather than held here: the two views are of one thing.
  *
+ * The list is the spectrum's own and can be edited: a band is taken away from
+ * its row, added by a click on the chart while picking by hand, and the whole
+ * list found automatically again. Once edited it is the spectrum's as picked
+ * by hand, and the threshold no longer moves it.
+ *
  * For a technique the correlation table does not cover — Raman — the column of
  * candidates and the button naming them are left out, and the table is the
  * bands themselves.
@@ -32,18 +36,34 @@ export function BandsPanel(props) {
     const { highlight = null, onHighlight } = props;
     const { state, selectedSpectrum, assigned } = useIrEditorState();
     const actions = useIrActions();
-    const { mode, pickBands, showAssignments, picking, technique } = state.settings;
+    const { mode, pickBands, technique } = state.settings;
     const { assignments } = IR_TECHNIQUE_RULES[technique];
-    const rows = useMemo(() => assigned, [assigned]);
-    const tsv = useMemo(() => bandsToTsv(rows, mode, assignments), [rows, mode, assignments]);
-    return (_jsxs("div", { style: panelStyle, children: [_jsxs("div", { style: panelToolbarStyle, children: [_jsxs(Toolbar, { "aria-label": "Band actions", children: [_jsx(Toolbar.Item, { icon: "locate", active: pickBands, tooltip: pickBands ? 'Stop picking bands' : 'Pick the bands', "aria-label": "Pick the bands", onClick: () => actions.setSettings({ pickBands: !pickBands }) }), assignments ? (_jsx(Toolbar.Item, { icon: "label", active: showAssignments, tooltip: "Name the assignments on the chart", "aria-label": "Name the assignments on the chart", disabled: !pickBands, onClick: () => actions.setSettings({ showAssignments: !showAssignments }) })) : null] }), _jsxs("label", { style: thresholdStyle, children: [_jsx("span", { style: { opacity: 0.7 }, children: "threshold" }), _jsx("input", { type: "range", min: 0.005, max: 0.3, step: 0.005, value: picking.minRelativeHeight ?? 0.02, disabled: !pickBands, "aria-label": "How tall a band must be to be picked", onChange: (event) => actions.setSettings({
-                                    picking: { minRelativeHeight: event.target.valueAsNumber },
-                                }) })] }), _jsx("span", { style: { flex: 1 } }), _jsx(Button, { variant: "minimal", icon: "clipboard", disabled: rows.length === 0, tooltipProps: { content: 'Copy the table' }, "aria-label": "Copy the table", onClick: () => void navigator.clipboard?.writeText(tsv) })] }), _jsx("div", { style: panelBodyStyle, children: selectedSpectrum === null ? (_jsx("p", { style: panelEmptyStyle, children: "No spectrum is selected." })) : !pickBands ? (_jsx("p", { style: panelEmptyStyle, children: "The bands are not being picked. Press the locate button above to find them." })) : rows.length === 0 ? (_jsx("p", { style: panelEmptyStyle, children: "No band was found above the threshold. Lower it to pick the weaker ones." })) : (_jsxs("table", { style: panelTableStyle, children: [_jsx("thead", { children: _jsxs("tr", { children: [_jsx("th", { style: panelHeaderCellStyle, children: "cm\u207B\u00B9" }), _jsx("th", { style: panelHeaderCellStyle }), _jsx("th", { style: { ...panelHeaderCellStyle, textAlign: 'right' }, children: shortModeLabel(mode) }), assignments ? (_jsx("th", { style: panelHeaderCellStyle, children: "could be" })) : null] }) }), _jsx("tbody", { children: rows.map((entry) => (_jsx(BandRow, { entry: entry, mode: mode, assignments: assignments, lit: sameIrBand(entry.band, highlight), onHighlight: onHighlight }, `${entry.band.spectrumId} ${entry.band.wavenumber}`))) })] })) })] }));
+    const empty = emptyMessage(selectedSpectrum, pickBands, assigned.length);
+    function remove(band) {
+        if (selectedSpectrum === null)
+            return;
+        actions.setBands(selectedSpectrum.id, removeBand(selectedSpectrum.bands ?? [], band.wavenumber));
+        onHighlight?.(null);
+    }
+    return (_jsxs("div", { style: panelStyle, children: [_jsx(BandsToolbar, {}), _jsx("div", { style: panelBodyStyle, children: empty === null ? (_jsxs("table", { style: panelTableStyle, children: [_jsx("thead", { children: _jsxs("tr", { children: [_jsx("th", { style: panelHeaderCellStyle, children: "cm\u207B\u00B9" }), _jsx("th", { style: panelHeaderCellStyle }), _jsx("th", { style: { ...panelHeaderCellStyle, textAlign: 'right' }, children: shortModeLabel(mode) }), assignments ? (_jsx("th", { style: panelHeaderCellStyle, children: "could be" })) : null, _jsx("th", { style: panelHeaderCellStyle })] }) }), _jsx("tbody", { children: assigned.map((entry) => (_jsx(BandRow, { entry: entry, mode: mode, assignments: assignments, lit: sameIrBand(entry.band, highlight), onHighlight: onHighlight, onRemove: remove }, `${entry.band.spectrumId} ${entry.band.wavenumber}`))) })] })) : (_jsx("p", { style: panelEmptyStyle, children: empty })) })] }));
+}
+/**
+ * What the panel says in place of the table, when it has no band to list.
+ * @param spectrum - The selected spectrum, `null` for none.
+ * @param picking - Whether the bands are picked at all.
+ * @param count - How many bands there are to list.
+ * @returns The sentence, or `null` when there is a table to show.
+ */
+function emptyMessage(spectrum, picking, count) {
+    if (spectrum === null)
+        return 'No spectrum is selected.';
+    if (!picking) {
+        return 'The bands are not being picked. Press the locate button above to find them.';
+    }
+    if (count > 0)
+        return null;
+    return spectrum.bandsByHand
+        ? 'No band is picked. Click the chart while picking by hand, or find them automatically again.'
+        : 'No band was found above the threshold. Lower it to pick the weaker ones.';
 }
-const thresholdStyle = {
-    display: 'inline-flex',
-    alignItems: 'center',
-    gap: 4,
-    fontSize: 11,
-};
 //# sourceMappingURL=BandsPanel.js.map

package/lib/ir/ui/BandsPanel.js.map

@@ -1 +1 @@
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package/lib/ir/ui/BandsToolbar.d.ts

@@ -0,0 +1,9 @@
+/**
+ * The row at the top of the bands panel: the switches — picking at all,
+ * picking by hand, naming the assignments — then the threshold, then what
+ * acts at once, apart from them on the right: finding the bands automatically
+ * again, taking every band away, copying the table.
+ * @returns The row.
+ */
+export declare function BandsToolbar(): import("react").JSX.Element;
+//# sourceMappingURL=BandsToolbar.d.ts.map

package/lib/ir/ui/BandsToolbar.d.ts.map

@@ -0,0 +1 @@
+{"version":3,"file":"BandsToolbar.d.ts","sourceRoot":"","sources":["../../../src/ir/ui/BandsToolbar.tsx"],"names":[],"mappings":"AAUA;;;;;;GAMG;AACH,wBAAgB,YAAY,gCAkF3B"}

package/lib/ir/ui/BandsToolbar.js

@@ -0,0 +1,61 @@
+import { jsx as _jsx, jsxs as _jsxs } from "react/jsx-runtime";
+import { useMemo } from 'react';
+import { Button, Toolbar } from 'react-science/ui';
+import { panelToolbarStyle } from "../../panel/core/panelStyles.js";
+import { IR_TECHNIQUE_RULES } from "../core/irTechnique.js";
+import { bandsToTsv } from "./bandsTsv.js";
+import { useIrCommandProps } from "./irCommandContext.js";
+import { useIrActions, useIrEditorState } from "./irStateContext.js";
+/**
+ * The row at the top of the bands panel: the switches — picking at all,
+ * picking by hand, naming the assignments — then the threshold, then what
+ * acts at once, apart from them on the right: finding the bands automatically
+ * again, taking every band away, copying the table.
+ * @returns The row.
+ */
+export function BandsToolbar() {
+    const { state, selectedSpectrum, assigned } = useIrEditorState();
+    const actions = useIrActions();
+    const command = useIrCommandProps();
+    const { tool } = state.view;
+    const { mode, pickBands, showAssignments, technique } = state.settings;
+    const { assignments } = IR_TECHNIQUE_RULES[technique];
+    const byHand = selectedSpectrum?.bandsByHand === true;
+    const tsv = useMemo(() => bandsToTsv(assigned, mode, assignments), [assigned, mode, assignments]);
+    return (_jsxs("div", { style: panelToolbarStyle, children: [_jsxs(Toolbar, { "aria-label": "Band actions", children: [_jsx(Toolbar.Item, { icon: "locate", active: pickBands, tooltip: pickBands ? 'Stop picking bands' : 'Pick the bands', "aria-label": "Pick the bands", onClick: () => actions.setSettings({ pickBands: !pickBands }) }), _jsx(Toolbar.Item, { icon: "add-location", active: tool === 'pick', ...command('pickTool'), disabled: selectedSpectrum === null }), assignments ? (_jsx(Toolbar.Item, { icon: "label", active: showAssignments, tooltip: "Name the assignments on the chart", "aria-label": "Name the assignments on the chart", disabled: !pickBands, onClick: () => actions.setSettings({ showAssignments: !showAssignments }) })) : null] }), _jsx(ThresholdSlider, {}), _jsx("span", { style: { flex: 1 } }), _jsx(Button, { variant: "minimal", icon: "refresh", disabled: !pickBands || !byHand, tooltipProps: { content: 'Find the bands automatically again' }, "aria-label": "Find the bands automatically again", onClick: () => {
+                    if (selectedSpectrum !== null) {
+                        actions.resetBands(selectedSpectrum.id);
+                    }
+                } }), _jsx(Button, { variant: "minimal", icon: "eraser", disabled: !pickBands || assigned.length === 0, tooltipProps: { content: 'Take every band away, to pick them by hand' }, "aria-label": "Take every band away", onClick: () => {
+                    if (selectedSpectrum !== null) {
+                        actions.setBands(selectedSpectrum.id, []);
+                    }
+                } }), _jsx(Button, { variant: "minimal", icon: "clipboard", disabled: assigned.length === 0, tooltipProps: { content: 'Copy the table' }, "aria-label": "Copy the table", onClick: () => void navigator.clipboard?.writeText(tsv) })] }));
+}
+/**
+ * The threshold, the one picking setting worth reaching for while reading:
+ * everything else about a band follows from the spectrum, and this is what
+ * decides whether a shoulder is a band at all. Bands picked by hand are not
+ * its to move.
+ * @returns The labelled slider.
+ */
+function ThresholdSlider() {
+    const { state, selectedSpectrum } = useIrEditorState();
+    const actions = useIrActions();
+    const { pickBands, picking } = state.settings;
+    const byHand = selectedSpectrum?.bandsByHand === true;
+    return (_jsxs("label", { style: thresholdStyle, title: byHand
+            ? 'The bands were picked by hand: find them automatically again to use the threshold.'
+            : undefined, children: [_jsx("span", { style: { opacity: 0.7 }, children: "threshold" }), _jsx("input", { type: "range", min: 0.005, max: 0.3, step: 0.005, style: sliderStyle, value: picking.minRelativeHeight ?? 0.02, disabled: !pickBands || byHand, "aria-label": "How tall a band must be to be picked", onChange: (event) => actions.setSettings({
+                    picking: { minRelativeHeight: event.target.valueAsNumber },
+                }) })] }));
+}
+const thresholdStyle = {
+    display: 'inline-flex',
+    alignItems: 'center',
+    gap: 4,
+    fontSize: 11,
+};
+/** Narrower than the browser's own, so the row holds every control at 360 px. */
+const sliderStyle = { width: 88 };
+//# sourceMappingURL=BandsToolbar.js.map

package/lib/ir/ui/BandsToolbar.js.map

@@ -0,0 +1 @@
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package/lib/ir/ui/IrCanvas.d.ts

@@ -27,7 +27,8 @@ export interface IrCanvasProps {
     chartId?: string;
     /**
      * Told of a click on the plot — a press let go without travelling, never the
-     * end of a drag — with the spectrum selected at that moment.
+     * end of a drag — with the spectrum selected at that moment. Not told while
+     * bands are picked by hand, which is what a click is then.
      * @default undefined
      */
     onPlotClick?: (click: IrPlotClick) => void;

package/lib/ir/ui/IrCanvas.d.ts.map

@@ -1 +1 @@
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+{"version":3,"file":"IrCanvas.d.ts","sourceRoot":"","sources":["../../../src/ir/ui/IrCanvas.tsx"],"names":[],"mappings":"AAGA,OAAO,KAAK,EAAE,MAAM,EAAE,MAAM,mBAAmB,CAAC;AAChD,OAAO,KAAK,EAAE,WAAW,EAAE,MAAM,wBAAwB,CAAC;AAO1D,MAAM,WAAW,aAAa;IAC5B;;;;OAIG;IACH,SAAS,CAAC,EAAE,MAAM,GAAG,IAAI,CAAC;IAC1B;;;OAGG;IACH,WAAW,CAAC,EAAE,CAAC,IAAI,EAAE,MAAM,GAAG,IAAI,KAAK,IAAI,CAAC;IAC5C;;;;;OAKG;IACH,WAAW,CAAC,EAAE,CAAC,OAAO,EAAE,cAAc,GAAG,IAAI,KAAK,IAAI,CAAC;IACvD;;;;OAIG;IACH,OAAO,CAAC,EAAE,MAAM,CAAC;IACjB;;;;;OAKG;IACH,WAAW,CAAC,EAAE,CAAC,KAAK,EAAE,WAAW,KAAK,IAAI,CAAC;CAC5C;AAED;;;;;;;;;;;;;;GAcG;AACH,wBAAgB,QAAQ,CAAC,KAAK,EAAE,aAAa,+BA8D5C"}