react-cheminfo 0.10.0 → 0.12.0

package/lib/spectra/core/settingsProblems.d.ts.map

@@ -1 +1 @@
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package/lib/spectra/core/settingsProblems.js

@@ -1,19 +1,15 @@
 import { chainProblems } from "./chainProblems.js";
-import { isNumber, isUsableLabel, isWholeNumber, problem } from "./problems.js";
+import { MATRIX_FILTER_NAMES, SCALE_METHODS, isMatrixFilterName, isScaleMethod, } from "./matrixCatalog.js";
+import { bracketProblem, isNumber, isUsableLabel, isWholeNumber, problem, } from "./problems.js";
 import { normalizationFilters } from "./settings.js";
-/** The only three names `getPostProcessedData` matches; anything else throws. */
-export const MATRIX_FILTER_NAMES = [
-    'pqn',
-    'centerMean',
-    'rescale',
-];
-/** The only four scalings it matches, which it lower-cases before comparing. */
-export const SCALE_METHODS = [
-    'min',
-    'max',
-    'minmax',
-    'integration',
-];
+import { readZones } from "./zones.js";
+const MEMORY = { part: 'memory', where: 'Memory' };
+const RESAMPLING = { part: 'resampling', where: 'Resampling' };
+const SCALING = { part: 'scaling', where: 'Scaling' };
+const CALCULATIONS = {
+    part: 'calculation',
+    where: 'Calculations',
+};
 /**
  * Everything wrong, or probably wrong, with a whole settings object.
  *
@@ -27,26 +23,25 @@ export const SCALE_METHODS = [
 export function settingsProblems(settings) {
     const problems = [];
     const normalization = settings.processor.normalization ?? {};
-    const where = 'Resampling';
     const { from, to, numberOfPoints, exclusions } = normalization;
     if (isNumber(from) && isNumber(to) && from >= to) {
-        problems.push(problem('error', where, 'From is not below to.'));
+        problems.push(problem('error', RESAMPLING, 'From is not below to.'));
     }
     if (numberOfPoints !== undefined &&
         (!isWholeNumber(numberOfPoints) || numberOfPoints < 2)) {
-        problems.push(problem('error', where, 'A grid needs at least two points.'));
+        problems.push(problem('error', RESAMPLING, 'A grid needs at least two points.'));
     }
     const { maxMemory } = settings.processor;
     if (maxMemory !== undefined && (!isNumber(maxMemory) || maxMemory <= 0)) {
-        problems.push(problem('error', 'Memory', 'The budget must be a number above zero.'));
+        problems.push(problem('error', MEMORY, 'The budget must be a number above zero.'));
     }
-    for (const [index, zone] of (exclusions ?? []).entries()) {
-        const zoneWhere = `Excluded zone ${String(index + 1)}`;
+    for (const [index, zone] of readZones(exclusions).entries()) {
+        const place = numbered('exclusion', 'Excluded zone', index);
         if (!isNumber(zone.from) || !isNumber(zone.to) || zone.from >= zone.to) {
-            problems.push(problem('error', zoneWhere, 'From is not below to.'));
+            problems.push(problem('error', place, 'From is not below to.'));
         }
         if (zone.ignore === true) {
-            problems.push(problem('warning', zoneWhere, 'Hidden only from the chart: the zone is still dropped from the data.'));
+            problems.push(problem('warning', place, 'Hidden only from the chart: the zone is still dropped from the data.'));
         }
     }
     const { applyRangeSelectionFirst } = normalization;
@@ -62,57 +57,65 @@ function postProcessingProblems(settings) {
     const problems = [];
     const { filters, scale, ranges, calculations } = settings.postProcessing;
     for (const [index, step] of (filters ?? []).entries()) {
-        const where = `Matrix step ${String(index + 1)}`;
-        if (step.name !== undefined &&
-            step.name !== '' &&
-            !MATRIX_FILTER_NAMES.includes(step.name)) {
-            problems.push(problem('error', where, `The matrix stage only knows ${MATRIX_FILTER_NAMES.join(', ')}; it throws on anything else.`));
+        const { name } = step;
+        if (name !== undefined && name !== '' && !isMatrixFilterName(name)) {
+            problems.push(problem('error', numbered('matrix', 'Matrix step', index), `The matrix stage only knows ${MATRIX_FILTER_NAMES.join(', ')}; it throws on anything else.`));
         }
     }
     const method = scale?.method;
     if (method !== undefined &&
         method !== '' &&
-        !SCALE_METHODS.includes(method.toLowerCase())) {
-        problems.push(problem('error', 'Scaling', `Unknown scaling: ${method}. It throws on anything but ${SCALE_METHODS.join(', ')}.`));
+        !isScaleMethod(method.toLowerCase())) {
+        problems.push(problem('error', SCALING, `Unknown scaling: ${method}. It throws on anything but ${SCALE_METHODS.join(', ')}.`));
     }
     if (scale?.relative === true && scale.targetID === undefined) {
-        problems.push(problem('warning', 'Scaling', 'The difference is taken against the first spectrum the processor holds, which is not necessarily one of those selected.'));
+        problems.push(problem('warning', SCALING, 'The difference is taken against the first spectrum the processor holds, which is not necessarily one of those selected.'));
     }
     const labels = new Set();
     for (const [index, range] of (ranges ?? []).entries()) {
-        const where = `Range ${String(index + 1)}`;
+        const place = numbered('range', 'Range', index);
         const label = range.label ?? '';
         if (label === '') {
-            problems.push(problem('error', where, 'A range with no name is silently skipped.'));
+            problems.push(problem('error', place, 'A range with no name is silently skipped.'));
         }
         else if (!isUsableLabel(label)) {
-            problems.push(problem('error', where, `${label} cannot be the name of a variable, and the calculations read it as one.`));
+            problems.push(problem('error', place, `${label} cannot be the name of a variable, and the calculations read it as one.`));
         }
         else if (labels.has(label)) {
-            problems.push(problem('error', where, `${label} names two ranges; the second wins.`));
+            problems.push(problem('error', place, `${label} names two ranges; the second wins.`));
         }
         else {
             labels.add(label);
         }
         if (isNumber(range.from) && isNumber(range.to) && range.from >= range.to) {
-            problems.push(problem('error', where, 'From is not below to.'));
+            problems.push(problem('error', place, 'From is not below to.'));
         }
     }
     for (const [index, calculation] of (calculations ?? []).entries()) {
-        const where = `Calculation ${String(index + 1)}`;
+        const place = numbered('calculation', 'Calculation', index);
         if (!isUsableLabel(calculation.label)) {
-            problems.push(problem('error', where, 'A calculation needs a name that can be a variable.'));
+            problems.push(problem('error', place, 'A calculation needs a name that can be a variable.'));
         }
         const complaint = calculationProblem(calculation.formula, labels);
         if (complaint !== undefined) {
-            problems.push(problem('error', where, complaint));
+            problems.push(problem('error', place, complaint));
         }
     }
     if ((calculations ?? []).length > 0 && labels.size === 0) {
-        problems.push(problem('error', 'Calculations', 'A calculation reads the range integrals, and no range is named.'));
+        problems.push(problem('error', CALCULATIONS, 'A calculation reads the range integrals, and no range is named.'));
     }
     return problems;
 }
+/**
+ * The place of one entry of a listed part, labelled as the panel numbers it.
+ * @param part - Which part of the settings.
+ * @param label - What one entry of it is called.
+ * @param index - Which entry, counting from zero.
+ * @returns The place, labelled counting from one.
+ */
+function numbered(part, label, index) {
+    return { part, index, where: `${label} ${String(index + 1)}` };
+}
 /**
  * What is wrong with a calculation, as far as can be told without running it.
  * @param formula - What the reader typed.
@@ -123,17 +126,9 @@ function calculationProblem(formula, labels) {
     const trimmed = formula.trim();
     if (trimmed === '')
         return 'The formula is empty.';
-    let depth = 0;
-    for (const character of trimmed) {
-        if (character === '(')
-            depth++;
-        if (character === ')')
-            depth--;
-        if (depth < 0)
-            return 'A closing bracket has nothing to close.';
-    }
-    if (depth > 0)
-        return 'A bracket is left open.';
+    const unbalanced = bracketProblem(trimmed);
+    if (unbalanced !== undefined)
+        return unbalanced;
     // The lookbehind keeps the exponent of a number such as `1e3` from reading
     // as the name of a range.
     const named = trimmed.replaceAll(/\.\w+/g, '').match(/(?<![\w$.])[A-Za-z_$][\w$]*/g) ??

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package/lib/spectra/core/stepProblems.d.ts

@@ -1,4 +1,4 @@
-import type { SettingsProblem } from './problems.ts';
+import type { ProblemPlace, SettingsProblem } from './problems.ts';
 import type { SpectrumFilter } from './settings.ts';
 /**
  * Everything wrong with one step's own options.
@@ -6,8 +6,8 @@ import type { SpectrumFilter } from './settings.ts';
  * Every rule here is one the processor actually fails on, checked against what
  * `filterXY` does rather than against what the option is called.
  * @param step - The step.
- * @param where - How the panel labels it.
+ * @param place - Which step of the chain it is, and how the panel labels it.
  * @returns Its problems.
  */
-export declare function stepProblems(step: SpectrumFilter, where: string): SettingsProblem[];
+export declare function stepProblems(step: SpectrumFilter, place: ProblemPlace): SettingsProblem[];
 //# sourceMappingURL=stepProblems.d.ts.map

package/lib/spectra/core/stepProblems.d.ts.map

@@ -1 +1 @@
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+{"version":3,"file":"stepProblems.d.ts","sourceRoot":"","sources":["../../../src/spectra/core/stepProblems.ts"],"names":[],"mappings":"AACA,OAAO,KAAK,EAAE,YAAY,EAAE,eAAe,EAAE,MAAM,eAAe,CAAC;AAOnE,OAAO,KAAK,EAAE,cAAc,EAAE,MAAM,eAAe,CAAC;AAMpD;;;;;;;;GAQG;AACH,wBAAgB,YAAY,CAC1B,IAAI,EAAE,cAAc,EACpB,KAAK,EAAE,YAAY,GAClB,eAAe,EAAE,CA0DnB"}

package/lib/spectra/core/stepProblems.js

@@ -1,5 +1,6 @@
 import { filterOptions, readFilterOption } from "./filterChain.js";
 import { formulaProblem, isNumber, isWholeNumber, problem, } from "./problems.js";
+import { isSpan, readZones } from "./zones.js";
 /** Where a Savitzky–Golay window and degree can sit inside a step's options. */
 const WINDOW_PREFIXES = ['', 'gsd.sgOptions.'];
 /**
@@ -8,42 +9,42 @@ const WINDOW_PREFIXES = ['', 'gsd.sgOptions.'];
  * Every rule here is one the processor actually fails on, checked against what
  * `filterXY` does rather than against what the option is called.
  * @param step - The step.
- * @param where - How the panel labels it.
+ * @param place - Which step of the chain it is, and how the panel labels it.
  * @returns Its problems.
  */
-export function stepProblems(step, where) {
+export function stepProblems(step, place) {
     const problems = [];
     const from = readFilterOption(step, 'from');
     const to = readFilterOption(step, 'to');
     if (isNumber(from) && isNumber(to) && from >= to) {
-        problems.push(problem('error', where, 'From is not below to.'));
+        problems.push(problem('error', place, 'From is not below to.'));
     }
-    problems.push(...smoothingProblems(step, where), ...zoneProblems(step, where));
+    problems.push(...smoothingProblems(step, place), ...zoneProblems(step, place));
     const points = readFilterOption(step, 'numberOfPoints');
     if (points !== undefined && (!isWholeNumber(points) || points < 2)) {
-        problems.push(problem('error', where, 'A grid needs at least two points.'));
+        problems.push(problem('error', place, 'A grid needs at least two points.'));
     }
     const peaks = readFilterOption(step, 'nbPeaks');
     if (peaks !== undefined && (!isWholeNumber(peaks) || peaks < 1)) {
-        problems.push(problem('error', where, 'At least one peak has to be looked for.'));
+        problems.push(problem('error', place, 'At least one peak has to be looked for.'));
     }
     const minimum = readFilterOption(step, 'min');
     const maximum = readFilterOption(step, 'max');
     if (isNumber(minimum) && isNumber(maximum) && minimum >= maximum) {
-        problems.push(problem('error', where, 'The minimum is not below the maximum.'));
+        problems.push(problem('error', place, 'The minimum is not below the maximum.'));
     }
     if (step.name === 'xFunction' || step.name === 'yFunction') {
         const variable = step.name === 'xFunction' ? 'x' : 'y';
         const written = readFilterOption(step, 'function');
         const complaint = formulaProblem(typeof written === 'string' ? written : '', variable);
         if (complaint !== undefined) {
-            problems.push(problem('error', where, complaint));
+            problems.push(problem('error', place, complaint));
         }
     }
     if (step.name === 'fromTo' && (from !== undefined || to !== undefined)) {
         const options = filterOptions(step);
         if (options.fromIndex !== undefined || options.toIndex !== undefined) {
-            problems.push(problem('warning', where, 'Both an x value and a point number are given; the point number wins and the x value is ignored.'));
+            problems.push(problem('warning', place, 'Both an x value and a point number are given; the point number wins and the x value is ignored.'));
         }
     }
     return problems;
@@ -54,32 +55,32 @@ export function stepProblems(step, where) {
  * `calibrateX` carries a second pair under its peak picking, and the processor
  * throws on an even window there exactly as it does on the plain one.
  * @param step - The step.
- * @param where - How the panel labels it.
+ * @param place - Which step it is.
  * @returns Its problems.
  */
-function smoothingProblems(step, where) {
+function smoothingProblems(step, place) {
     const problems = [];
     for (const prefix of WINDOW_PREFIXES) {
         const window = readFilterOption(step, `${prefix}windowSize`);
         const polynomial = readFilterOption(step, `${prefix}polynomial`);
         if (window !== undefined &&
             (!isWholeNumber(window) || window < 5 || window % 2 === 0)) {
-            problems.push(problem('error', where, 'The window must be an odd whole number of 5 or more.'));
+            problems.push(problem('error', place, 'The window must be an odd whole number of 5 or more.'));
         }
         if (polynomial !== undefined &&
             (!isWholeNumber(polynomial) || polynomial < 1)) {
-            problems.push(problem('error', where, 'The polynomial degree must be a whole number of 1 or more.'));
+            problems.push(problem('error', place, 'The polynomial degree must be a whole number of 1 or more.'));
         }
         if (isWholeNumber(window) &&
             isWholeNumber(polynomial) &&
             polynomial >= window) {
-            problems.push(problem('error', where, 'The polynomial degree must stay below the window size.'));
+            problems.push(problem('error', place, 'The polynomial degree must stay below the window size.'));
         }
     }
     const derivative = readFilterOption(step, 'derivative');
     if (derivative !== undefined &&
         (!isWholeNumber(derivative) || derivative < 0)) {
-        problems.push(problem('error', where, 'The derivative must be a whole number of zero or more.'));
+        problems.push(problem('error', place, 'The derivative must be a whole number of zero or more.'));
     }
     return problems;
 }
@@ -88,46 +89,30 @@ function smoothingProblems(step, where) {
  *
  * A zone left half filled is not harmless: the processor drops it while
  * normalizing, then reads the first of the zones that are left — so `filterX`
- * throws, and `equallySpaced` hands back a spectrum of no points at all.
+ * throws, and `equallySpaced` hands back a spectrum of no points at all. The
+ * zones are numbered on the list `readZones` reads, which is the list the
+ * editor draws its rows from.
  * @param step - The step.
- * @param where - How the panel labels it.
+ * @param place - Which step it is.
  * @returns Its problems.
  */
-function zoneProblems(step, where) {
+function zoneProblems(step, place) {
     const problems = [];
-    const zones = readFilterOption(step, 'zones');
-    const exclusions = readFilterOption(step, 'exclusions');
-    for (const [index, zone] of asZones(zones).entries()) {
+    const zones = readZones(readFilterOption(step, 'zones'));
+    const exclusions = readZones(readFilterOption(step, 'exclusions'));
+    for (const [index, zone] of zones.entries()) {
         if (!isSpan(zone)) {
-            problems.push(problem('error', where, `Zone to keep ${String(index + 1)} needs both bounds, with from below to; the processor fails on a half-filled one.`));
+            problems.push(problem('error', place, `Zone to keep ${String(index + 1)} needs both bounds, with from below to; the processor fails on a half-filled one.`));
         }
     }
-    for (const [index, zone] of asZones(exclusions).entries()) {
+    for (const [index, zone] of exclusions.entries()) {
         if (!isSpan(zone)) {
-            problems.push(problem('warning', where, `Zone to drop ${String(index + 1)} needs both bounds, with from below to; as it stands it is ignored.`));
+            problems.push(problem('warning', place, `Zone to drop ${String(index + 1)} needs both bounds, with from below to; as it stands it is ignored.`));
         }
     }
-    if (asZones(zones).length > 0 && asZones(exclusions).length > 0) {
-        problems.push(problem('warning', where, 'Zones to keep and zones to drop are both given; the zones to drop win.'));
+    if (zones.length > 0 && exclusions.length > 0) {
+        problems.push(problem('warning', place, 'Zones to keep and zones to drop are both given; the zones to drop win.'));
     }
     return problems;
 }
-/**
- * A step's option read as a list of stretches.
- * @param value - What the option holds.
- * @returns The list, empty when the option holds anything else.
- */
-function asZones(value) {
-    if (!Array.isArray(value))
-        return [];
-    return value.filter((entry) => typeof entry === 'object' && entry !== null);
-}
-/**
- * Whether a stretch names both of its ends, the right way round.
- * @param zone - One entry of a zone list.
- * @returns True when the processor can use it.
- */
-function isSpan(zone) {
-    return isNumber(zone.from) && isNumber(zone.to) && zone.from < zone.to;
-}
 //# sourceMappingURL=stepProblems.js.map

package/lib/spectra/core/stepProblems.js.map

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package/lib/spectra/core/zones.d.ts

@@ -0,0 +1,35 @@
+/**
+ * One stretch of x as the settings hold it: an exclusion, a zone to keep, a
+ * zone to drop.
+ *
+ * Read as a plain record rather than at upstream's type, because a zone a
+ * reader is halfway through typing — or one pasted in with a bound written as
+ * text — is still a zone the panel has to show, number and let them fix.
+ */
+export type ZoneEntry = Readonly<Record<string, unknown>>;
+/**
+ * A setting read as a list of stretches, one entry per row.
+ *
+ * Every entry of the list stays an entry, so the rows the editor draws and the
+ * zones the problems number are the same list, and editing one row can never
+ * write back a list that silently lost another. An entry that is not an object
+ * at all reads as a zone with neither bound, which is what it is to the
+ * processor.
+ * @param value - What the settings hold under the key.
+ * @returns The zones, empty when the value is not a list.
+ */
+export declare function readZones(value: unknown): ZoneEntry[];
+/**
+ * One end of a stretch, as a number box can show it.
+ * @param zone - One entry of a zone list.
+ * @param end - Which end.
+ * @returns The bound, or undefined when it is missing or not a number.
+ */
+export declare function zoneBound(zone: ZoneEntry, end: 'from' | 'to'): number | undefined;
+/**
+ * Whether a stretch names both of its ends, the right way round.
+ * @param zone - One entry of a zone list.
+ * @returns True when the processor can use it.
+ */
+export declare function isSpan(zone: ZoneEntry): boolean;
+//# sourceMappingURL=zones.d.ts.map

package/lib/spectra/core/zones.d.ts.map

@@ -0,0 +1 @@
+{"version":3,"file":"zones.d.ts","sourceRoot":"","sources":["../../../src/spectra/core/zones.ts"],"names":[],"mappings":"AAEA;;;;;;;GAOG;AACH,MAAM,MAAM,SAAS,GAAG,QAAQ,CAAC,MAAM,CAAC,MAAM,EAAE,OAAO,CAAC,CAAC,CAAC;AAE1D;;;;;;;;;;GAUG;AACH,wBAAgB,SAAS,CAAC,KAAK,EAAE,OAAO,GAAG,SAAS,EAAE,CAQrD;AAED;;;;;GAKG;AACH,wBAAgB,SAAS,CACvB,IAAI,EAAE,SAAS,EACf,GAAG,EAAE,MAAM,GAAG,IAAI,GACjB,MAAM,GAAG,SAAS,CAGpB;AAED;;;;GAIG;AACH,wBAAgB,MAAM,CAAC,IAAI,EAAE,SAAS,GAAG,OAAO,CAE/C"}

package/lib/spectra/core/zones.js

@@ -0,0 +1,49 @@
+import { isNumber } from "./problems.js";
+/**
+ * A setting read as a list of stretches, one entry per row.
+ *
+ * Every entry of the list stays an entry, so the rows the editor draws and the
+ * zones the problems number are the same list, and editing one row can never
+ * write back a list that silently lost another. An entry that is not an object
+ * at all reads as a zone with neither bound, which is what it is to the
+ * processor.
+ * @param value - What the settings hold under the key.
+ * @returns The zones, empty when the value is not a list.
+ */
+export function readZones(value) {
+    if (!Array.isArray(value))
+        return [];
+    const entries = value;
+    const zones = [];
+    for (const entry of entries) {
+        zones.push(isZoneEntry(entry) ? entry : {});
+    }
+    return zones;
+}
+/**
+ * One end of a stretch, as a number box can show it.
+ * @param zone - One entry of a zone list.
+ * @param end - Which end.
+ * @returns The bound, or undefined when it is missing or not a number.
+ */
+export function zoneBound(zone, end) {
+    const bound = zone[end];
+    return typeof bound === 'number' ? bound : undefined;
+}
+/**
+ * Whether a stretch names both of its ends, the right way round.
+ * @param zone - One entry of a zone list.
+ * @returns True when the processor can use it.
+ */
+export function isSpan(zone) {
+    return isNumber(zone.from) && isNumber(zone.to) && zone.from < zone.to;
+}
+/**
+ * Whether one entry of the list can be read as a record of bounds.
+ * @param entry - One entry of the list.
+ * @returns True when it is an object.
+ */
+function isZoneEntry(entry) {
+    return typeof entry === 'object' && entry !== null;
+}
+//# sourceMappingURL=zones.js.map

package/lib/spectra/core/zones.js.map

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

@@ -1,7 +1,7 @@
 import type { ReactElement } from 'react';
 import type { SpectraCalculation } from '../core/settings.ts';
 /** What {@link CalculationRows} edits. */
-export interface CalculationRowsProps {
+interface CalculationRowsProps {
     /** The named formulas reported per spectrum. */
     value: readonly SpectraCalculation[];
     /** Called with the new list on every edit. */
@@ -18,4 +18,5 @@ export interface CalculationRowsProps {
  * @returns The list and the button that adds to it.
  */
 export declare function CalculationRows(props: CalculationRowsProps): ReactElement;
+export {};
 //# sourceMappingURL=CalculationRows.d.ts.map

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

@@ -1 +1 @@
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