fft2

benchmark/reimFFT.ts

@@ -0,0 +1,99 @@
+/* eslint-disable no-console */
+import { reimFFT } from '../src/reim/reimFFT.ts';
+import { reimArrayFFT } from '../src/reimArray/reimArrayFFT.ts';
+
+const size = 2 ** 16;
+const count = 10; // number of spectra in the array benchmark
+
+// Build input data
+const spectra = Array.from({ length: count }, () => {
+  const re = new Float64Array(size);
+  const im = new Float64Array(size);
+  for (let i = 0; i < size; i++) {
+    re[i] = Math.random();
+    im[i] = Math.random();
+  }
+  return { re, im };
+});
+
+// Warmup
+for (const s of spectra) reimFFT(s);
+for (const s of spectra) reimFFT(s, { inPlace: true });
+reimArrayFFT(spectra);
+reimArrayFFT(spectra, { inPlace: true });
+
+const targetMs = 5000;
+
+// --- reimFFT (loop over each spectrum individually) ---
+{
+  let iterations = 0;
+  const start = performance.now();
+  console.time('reimFFT (loop)');
+  while (performance.now() - start < targetMs) {
+    for (const s of spectra) reimFFT(s);
+    iterations++;
+  }
+  const elapsed = performance.now() - start;
+  console.timeEnd('reimFFT (loop)');
+  console.log(
+    `  ${iterations * count} total FFTs, ${count} spectra × ${iterations} rounds`,
+  );
+  console.log(`  ${(elapsed / (iterations * count)).toFixed(3)} ms per FFT`);
+}
+
+console.log('');
+
+// --- reimFFT inPlace (loop over each spectrum individually) ---
+{
+  let iterations = 0;
+  const start = performance.now();
+  console.time('reimFFT inPlace (loop)');
+  while (performance.now() - start < targetMs) {
+    for (const s of spectra) reimFFT(s, { inPlace: true });
+    iterations++;
+  }
+  const elapsed = performance.now() - start;
+  console.timeEnd('reimFFT inPlace (loop)');
+  console.log(
+    `  ${iterations * count} total FFTs, ${count} spectra × ${iterations} rounds`,
+  );
+  console.log(`  ${(elapsed / (iterations * count)).toFixed(3)} ms per FFT`);
+}
+
+console.log('');
+
+// --- reimArrayFFT (single call for the whole array) ---
+{
+  let iterations = 0;
+  const start = performance.now();
+  console.time('reimArrayFFT');
+  while (performance.now() - start < targetMs) {
+    reimArrayFFT(spectra);
+    iterations++;
+  }
+  const elapsed = performance.now() - start;
+  console.timeEnd('reimArrayFFT');
+  console.log(
+    `  ${iterations * count} total FFTs, ${count} spectra × ${iterations} rounds`,
+  );
+  console.log(`  ${(elapsed / (iterations * count)).toFixed(3)} ms per FFT`);
+}
+
+console.log('');
+
+// --- reimArrayFFT inPlace (single call for the whole array) ---
+{
+  let iterations = 0;
+  const start = performance.now();
+  console.time('reimArrayFFT inPlace');
+  while (performance.now() - start < targetMs) {
+    reimArrayFFT(spectra, { inPlace: true });
+    iterations++;
+  }
+  const elapsed = performance.now() - start;
+  console.timeEnd('reimArrayFFT inPlace');
+  console.log(
+    `  ${iterations * count} total FFTs, ${count} spectra × ${iterations} rounds`,
+  );
+  console.log(`  ${(elapsed / (iterations * count)).toFixed(3)} ms per FFT`);
+}

package.json

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

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

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

src/index.ts

@@ -1,4 +1,5 @@
 export * from './reim/index.ts';
+export * from './reimArray/index.ts';
 
 export * from './x/index.ts';
 

src/reim/__tests__/reimFFT.test.ts

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

src/reim/reimFFT.ts

@@ -1,11 +1,17 @@
 import FFT from 'fft.js';
 
 import type { DataReIm } from '../types/index.ts';
-import { xRotate } from '../x/index.ts';
+
+import { zeroShift } from './zeroShift.ts';
 
 export interface ReimFFTOptions {
   inverse?: boolean;
   applyZeroShift?: boolean;
+  /**
+   * Write the result back into the input arrays instead of allocating new ones.
+   * @default false
+   */
+  inPlace?: boolean;
 }
 
 /**
@@ -18,7 +24,7 @@ export function reimFFT(
   data: DataReIm,
   options: ReimFFTOptions = {},
 ): DataReIm<Float64Array> {
-  const { inverse = false, applyZeroShift = false } = options;
+  const { inverse = false, applyZeroShift = false, inPlace = false } = options;
 
   const { re, im } = data;
   const size = re.length;
@@ -40,6 +46,14 @@ export function reimFFT(
     if (applyZeroShift) output = zeroShift(output);
   }
 
+  if (inPlace) {
+    for (let i = 0; i < csize; i += 2) {
+      re[i >>> 1] = output[i];
+      im[i >>> 1] = output[i + 1];
+    }
+    return data as DataReIm<Float64Array>;
+  }
+
   const newRe = new Float64Array(size);
   const newIm = new Float64Array(size);
   for (let i = 0; i < csize; i += 2) {
@@ -49,13 +63,3 @@ export function reimFFT(
 
   return { re: newRe, im: newIm };
 }
-
-function zeroShift(
-  data: Float64Array,
-  inverse?: boolean,
-): Float64Array<ArrayBuffer> {
-  const middle = inverse
-    ? Math.ceil(data.length / 2)
-    : Math.floor(data.length / 2);
-  return xRotate(data, middle);
-}

src/reim/zeroShift.ts

@@ -0,0 +1,12 @@
+import { xRotate } from '../x/index.ts';
+
+export function zeroShift(
+  data: Float64Array,
+  inverse?: boolean,
+): Float64Array<ArrayBuffer> {
+  const middle = inverse
+    ? Math.ceil(data.length / 2)
+    : Math.floor(data.length / 2);
+
+  return xRotate(data, middle);
+}