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feat: add reimArrayFFT
feat: add reimArrayFFT feat: add inPlace for reimArrayFFT and reimFFT closes: #342
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11 files changed

+415
-19
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11 files changed

+415
-19
lines changed

‎benchmark/reimFFT.ts‎

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/* eslint-disable no-console */
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import { reimFFT } from '../src/reim/reimFFT.ts';
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import { reimArrayFFT } from '../src/reimArray/reimArrayFFT.ts';
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const size = 2 ** 16;
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const count = 10; // number of spectra in the array benchmark
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// Build input data
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const spectra = Array.from({ length: count }, () => {
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const re = new Float64Array(size);
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const im = new Float64Array(size);
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for (let i = 0; i < size; i++) {
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re[i] = Math.random();
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im[i] = Math.random();
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}
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return { re, im };
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});
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// Warmup
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for (const s of spectra) reimFFT(s);
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for (const s of spectra) reimFFT(s, { inPlace: true });
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reimArrayFFT(spectra);
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reimArrayFFT(spectra, { inPlace: true });
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const targetMs = 5000;
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// --- reimFFT (loop over each spectrum individually) ---
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{
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let iterations = 0;
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const start = performance.now();
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console.time('reimFFT (loop)');
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while (performance.now() - start < targetMs) {
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for (const s of spectra) reimFFT(s);
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iterations++;
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}
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const elapsed = performance.now() - start;
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console.timeEnd('reimFFT (loop)');
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console.log(
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` ${iterations * count} total FFTs, ${count} spectra × ${iterations} rounds`,
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);
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console.log(` ${(elapsed / (iterations * count)).toFixed(3)} ms per FFT`);
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}
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console.log('');
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// --- reimFFT inPlace (loop over each spectrum individually) ---
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{
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let iterations = 0;
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const start = performance.now();
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console.time('reimFFT inPlace (loop)');
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while (performance.now() - start < targetMs) {
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for (const s of spectra) reimFFT(s, { inPlace: true });
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iterations++;
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}
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const elapsed = performance.now() - start;
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console.timeEnd('reimFFT inPlace (loop)');
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console.log(
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` ${iterations * count} total FFTs, ${count} spectra × ${iterations} rounds`,
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);
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console.log(` ${(elapsed / (iterations * count)).toFixed(3)} ms per FFT`);
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}
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console.log('');
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// --- reimArrayFFT (single call for the whole array) ---
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{
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let iterations = 0;
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const start = performance.now();
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console.time('reimArrayFFT');
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while (performance.now() - start < targetMs) {
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reimArrayFFT(spectra);
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iterations++;
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}
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const elapsed = performance.now() - start;
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console.timeEnd('reimArrayFFT');
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console.log(
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` ${iterations * count} total FFTs, ${count} spectra × ${iterations} rounds`,
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);
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console.log(` ${(elapsed / (iterations * count)).toFixed(3)} ms per FFT`);
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}
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console.log('');
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// --- reimArrayFFT inPlace (single call for the whole array) ---
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{
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let iterations = 0;
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const start = performance.now();
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console.time('reimArrayFFT inPlace');
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while (performance.now() - start < targetMs) {
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reimArrayFFT(spectra, { inPlace: true });
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iterations++;
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}
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const elapsed = performance.now() - start;
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console.timeEnd('reimArrayFFT inPlace');
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console.log(
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` ${iterations * count} total FFTs, ${count} spectra × ${iterations} rounds`,
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);
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console.log(` ${(elapsed / (iterations * count)).toFixed(3)} ms per FFT`);
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}

‎package.json‎

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@@ -47,19 +47,19 @@
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"ml-xsadd": "^3.0.1"
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},
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"devDependencies": {
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"@types/node": "^25.0.3",
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"@vitest/coverage-v8": "^4.0.16",
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"@types/node": "^25.3.0",
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"@vitest/coverage-v8": "^4.0.18",
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"@zakodium/tsconfig": "^1.0.2",
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"cheminfo-build": "^1.3.2",
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"eslint": "^9.39.2",
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"eslint-config-cheminfo-typescript": "^21.0.1",
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"eslint-config-cheminfo-typescript": "^21.1.0",
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"jest-matcher-deep-close-to": "^3.0.2",
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"ml-spectra-fitting": "^5.0.1",
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"prettier": "^3.7.4",
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"rimraf": "^6.1.2",
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"prettier": "^3.8.1",
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"rimraf": "^6.1.3",
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"spectrum-generator": "^8.1.1",
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"typescript": "^5.9.3",
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"vitest": "^4.0.16"
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"vitest": "^4.0.18"
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},
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"repository": {
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"type": "git",

‎src/__tests__/__snapshots__/index.test.ts.snap‎

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@@ -7,6 +7,7 @@ exports[`existence of exported functions 1`] = `
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"reimFFT",
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"reimPhaseCorrection",
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"reimZeroFilling",
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"reimArrayFFT",
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"getOutputArray",
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"xAbsolute",
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"xAbsoluteMedian",

‎src/index.ts‎

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export * from './reim/index.ts';
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export * from './reimArray/index.ts';
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export * from './x/index.ts';
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‎src/reim/__tests__/reimFFT.test.ts‎

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@@ -13,3 +13,29 @@ test('reimFFT', () => {
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expect(inverse.re).toStrictEqual(re);
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});
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test('reimFFT inPlace: returns same object and mutates input arrays', () => {
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const re = Float64Array.from([0, 3, 6, 5]);
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const im = Float64Array.from([0, 4, 8, 3]);
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const data = { re, im };
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const result = reimFFT(data, { inPlace: true });
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expect(result).toBe(data);
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expect(result.re).toBe(re);
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expect(result.im).toBe(im);
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});
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test('reimFFT inPlace: round-trip restores original values', () => {
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const re = Float64Array.from([0, 3, 6, 5]);
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const im = Float64Array.from([0, 4, 8, 3]);
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const reOrig = Float64Array.from(re);
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const imOrig = Float64Array.from(im);
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const data = { re, im };
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reimFFT(data, { inPlace: true, applyZeroShift: true });
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reimFFT(data, { inPlace: true, inverse: true, applyZeroShift: true });
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expect(data.re).toStrictEqual(reOrig);
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expect(data.im).toStrictEqual(imOrig);
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});

‎src/reim/reimFFT.ts‎

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@@ -1,11 +1,17 @@
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import FFT from 'fft.js';
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import type { DataReIm } from '../types/index.ts';
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import { xRotate } from '../x/index.ts';
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import { zeroShift } from './zeroShift.ts';
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export interface ReimFFTOptions {
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inverse?: boolean;
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applyZeroShift?: boolean;
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/**
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* Write the result back into the input arrays instead of allocating new ones.
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* @default false
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*/
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inPlace?: boolean;
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}
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/**
@@ -18,7 +24,7 @@ export function reimFFT(
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data: DataReIm,
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options: ReimFFTOptions = {},
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): DataReIm<Float64Array> {
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const { inverse = false, applyZeroShift = false } = options;
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const { inverse = false, applyZeroShift = false, inPlace = false } = options;
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const { re, im } = data;
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const size = re.length;
@@ -40,6 +46,14 @@ export function reimFFT(
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if (applyZeroShift) output = zeroShift(output);
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}
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if (inPlace) {
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for (let i = 0; i < csize; i += 2) {
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re[i >>> 1] = output[i];
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im[i >>> 1] = output[i + 1];
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}
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return data as DataReIm<Float64Array>;
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}
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const newRe = new Float64Array(size);
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const newIm = new Float64Array(size);
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for (let i = 0; i < csize; i += 2) {
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return { re: newRe, im: newIm };
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}
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function zeroShift(
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data: Float64Array,
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inverse?: boolean,
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): Float64Array<ArrayBuffer> {
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const middle = inverse
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? Math.ceil(data.length / 2)
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: Math.floor(data.length / 2);
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return xRotate(data, middle);
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}

‎src/reim/zeroShift.ts‎

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import { xRotate } from '../x/index.ts';
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export function zeroShift(
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data: Float64Array,
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inverse?: boolean,
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): Float64Array<ArrayBuffer> {
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const middle = inverse
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? Math.ceil(data.length / 2)
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: Math.floor(data.length / 2);
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return xRotate(data, middle);
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}

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