nmr-processing 9.3.7 → 9.3.8-pre.1681135907

package/src/xyz/xyzBidimensionalFFT.ts

@@ -0,0 +1,123 @@
+import { DoubleArray } from 'cheminfo-types';
+import Matrix from 'ml-matrix';
+
+import { ApodizationOptions } from '../apodization/apodization';
+import { Data2D, Data2DFid } from './Data2D';
+
+import { quadrature } from './quadrature';
+import {
+  DirectDimensionOptions,
+  fftDirectDimension,
+} from './util/fft2d/fftDirectDimension';
+import {
+  fftIndirectDimension,
+  IndirectDimensionOptions,
+} from './util/fft2d/fftIndirectDimension';
+import { ZeroFillingOptions } from './util/fft2d/zeroFilling';
+
+type Info2D = any;
+
+interface BidimensionalFFTOptions {
+  fnMode: string;
+  info: Info2D;
+  zeroFilling?: ZeroFillingOptions;
+  phaseCorrection?: { ph0: number; ph1: number };
+  digitalFilterValue?: number;
+  apodization?: ApodizationOptions;
+  indirect?: IndirectDimensionOptions;
+  direct?: DirectDimensionOptions;
+}
+
+export function xyzBidimensionalFFT(
+  data: Data2D,
+  options: BidimensionalFFTOptions,
+) {
+  ensureData2DFid(data);
+
+  const {
+    info,
+    fnMode,
+    digitalFilterValue = 0,
+    zeroFilling: zeroFillingGeneral,
+  } = options;
+
+  const orderedData = quadrature(data, { fnMode });
+
+  const { re: reData } = orderedData;
+  const nbRows = reData.length;
+  const nbColumns = reData[0].length;
+  const { direct = {}, indirect = {} } = options;
+
+  const { zeroFilling: zeroFillingF2 = zeroFillingGeneral } = direct;
+
+  const { factor: f2Factor = 2 } = zeroFillingF2 || {};
+  const nbPointsF2 =
+    zeroFillingF2?.nbPoints || 2 ** Math.round(Math.log2(nbColumns * f2Factor));
+
+  const transformed = fftDirectDimension(orderedData, {
+    ...direct,
+    fnMode,
+    digitalFilterValue,
+    zeroFilling: { nbPoints: nbPointsF2 },
+  });
+
+  const { zeroFilling: zeroFillingF1 } = options;
+  const { factor: f1Factor = 2 } = zeroFillingF1 || {};
+  const nbPointsF1 =
+    zeroFillingF1?.nbPoints || 2 ** Math.round(Math.log2(nbRows * f1Factor));
+  const { re: reResult, im: imResult } = fftIndirectDimension(transformed, {
+    ...indirect,
+    fnMode,
+    zeroFilling: { nbPoints: nbPointsF1 },
+  });
+
+  const minMaxXY = getMinMaxXY(info);
+  return {
+    re: {
+      z: convertToDoubleArray(reResult),
+      maxZ: reResult.max(),
+      minZ: reResult.min(),
+      ...minMaxXY,
+    },
+    im: {
+      z: convertToDoubleArray(imResult),
+      maxZ: imResult.max(),
+      minZ: imResult.min(),
+      ...minMaxXY,
+    },
+  };
+}
+
+function ensureData2DFid(data: Data2D): asserts data is Data2DFid {
+  if (!('re' in data)) {
+    throw new Error('bidimensional FFT only can be applied to raw data');
+  }
+}
+
+function convertToDoubleArray(data: Matrix) {
+  const result: DoubleArray[] = new Array(data.rows);
+  for (let i = 0; i < data.rows; i++) {
+    result[i] = new Float64Array(data.getRow(i));
+  }
+  return result;
+}
+
+function getMinMaxXY(info: Info2D) {
+  const min: number[] = [];
+  const max: number[] = [];
+  for (let i = 0; i < info.baseFrequency.length; i++) {
+    const baseFrequency = Number.parseFloat(info.baseFrequency[i]);
+    const frequencyOffset = Number.parseFloat(info.frequencyOffset[i]);
+    const spectralWidth = Number.parseFloat(info.spectralWidth[i]);
+    const offset = frequencyOffset / baseFrequency;
+    min.push(offset - spectralWidth * 0.5);
+    max.push(offset + spectralWidth * 0.5);
+  }
+
+  return {
+    minX: min[0],
+    maxX: max[0],
+    minY: min[1],
+    maxY: max[1],
+  };
+}