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| 1 | +// node --cpu-prof benchmark/contour.ts |
| 2 | + |
| 3 | +import { readFileSync } from 'node:fs'; |
| 4 | +import { join } from 'node:path'; |
| 5 | + |
| 6 | +import type { NumberMatrix } from 'cheminfo-types'; |
| 7 | +import { convert } from 'jcampconverter'; |
| 8 | + |
| 9 | +import { Conrec } from '../src/index.ts'; |
| 10 | + |
| 11 | +const data = readFileSync( |
| 12 | + join(import.meta.dirname, '../src/__tests__/data/zhmbc_0.jdx'), |
| 13 | + 'utf8', |
| 14 | +); |
| 15 | +const parsed = convert(data, { noContour: true }).flatten[0]; |
| 16 | + |
| 17 | +const rawMatrix = parsed.minMax?.z; |
| 18 | +if (!rawMatrix) { |
| 19 | + throw new Error('Failed to parse matrix from JCAMP file'); |
| 20 | +} |
| 21 | + |
| 22 | +const matrix: NumberMatrix = rawMatrix.map((row) => Float64Array.from(row)); |
| 23 | + |
| 24 | +// eslint-disable-next-line no-console |
| 25 | +console.log('Size: ', matrix[0].length, 'x', matrix.length); |
| 26 | + |
| 27 | +const conrec = new Conrec(matrix); |
| 28 | + |
| 29 | +const levels: number[] = []; |
| 30 | +for (let level = -1e4; level <= 1e4; level += 2e2) { |
| 31 | + levels.push(level); |
| 32 | +} |
| 33 | + |
| 34 | +// eslint-disable-next-line no-console |
| 35 | +console.log( |
| 36 | + `We calculate ${levels.length} levels close to zero to be close to noise`, |
| 37 | +); |
| 38 | + |
| 39 | +console.time('basic'); |
| 40 | + |
| 41 | +const result = conrec.drawContour({ |
| 42 | + contourDrawer: 'basic', |
| 43 | + levels, |
| 44 | + timeout: 100000, |
| 45 | +}); |
| 46 | +// eslint-disable-next-line no-console |
| 47 | +console.log(result.contours.length); |
| 48 | +console.timeEnd('basic'); |
| 49 | +const totalNumberContours = result.contours.reduce( |
| 50 | + (acc, contour) => acc + contour.lines.length, |
| 51 | + 0, |
| 52 | +); |
| 53 | +// eslint-disable-next-line no-console |
| 54 | +console.log({ totalNumberContours }); |
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