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test: add typing test
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Refs: #231 (comment)
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@tpoisseau
tpoisseau committed Dec 9, 2024
1 parent f38ce2b commit 0ee1597
Showing 1 changed file with 90 additions and 60 deletions.
150 changes: 90 additions & 60 deletions packages/mf-parser/src/__tests__/MF.test.js → packages/mf-parser/src/__tests__/MF.test.ts
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Original file line number Diff line number Diff line change
@@ -1,25 +1,25 @@
import { describe, expect, it } from 'vitest';
import { describe, expect, it, expectTypeOf } from 'vitest';

import { MF } from '..';

describe('MF', () => {
it('C', () => {
let mf = new MF('C');
let parts = mf.toParts();
const mf = new MF('C');
const parts = mf.toParts();

expect(parts).toStrictEqual([
[{ kind: 'atom', value: 'C', multiplier: 1 }],
]);

let newMF = mf.toMF();
const newMF = mf.toMF();
expect(newMF).toBe('C');

mf.canonize();
let html = mf.toHtml();
const html = mf.toHtml();

expect(html).toBe('C');

let info = mf.getInfo();
const info = mf.getInfo();

expect(info).toStrictEqual({
monoisotopicMass: 12,
Expand All @@ -32,23 +32,23 @@ describe('MF', () => {
});

it('C.C', () => {
let mf = new MF('C.C');
let parts = mf.toParts();
const mf = new MF('C.C');
const parts = mf.toParts();

expect(parts).toStrictEqual([
[{ kind: 'atom', value: 'C', multiplier: 1 }],
[{ kind: 'atom', value: 'C', multiplier: 1 }],
]);

let newMF = mf.toMF();
const newMF = mf.toMF();
expect(newMF).toBe('C . C');

mf.canonize();
let html = mf.toHtml();
const html = mf.toHtml();

expect(html).toBe('C • C');

let info = mf.getInfo();
const info = mf.getInfo();

expect(info).toStrictEqual({
parts: [
Expand Down Expand Up @@ -79,8 +79,8 @@ describe('MF', () => {
});

it('[11C][11C]', () => {
let mf = new MF('[11C][11C]');
let parts = mf.toParts();
const mf = new MF('[11C][11C]');
const parts = mf.toParts();

expect(parts).toStrictEqual([
[
Expand All @@ -95,15 +95,15 @@ describe('MF', () => {
],
]);

let newMF = mf.toMF();
const newMF = mf.toMF();
expect(newMF).toBe('[11C]2');

mf.canonize();
let html = mf.toHtml();
const html = mf.toHtml();

expect(html).toBe('<sup>11</sup>C<sub>2</sub>');

let info = mf.getInfo();
const info = mf.getInfo();

expect(info).toStrictEqual({
monoisotopicMass: 22.0228672,
Expand All @@ -116,10 +116,10 @@ describe('MF', () => {
});

it('D', () => {
let mfD = new MF('D');
let infoD = mfD.getInfo();
let mf2H = new MF('[2H]');
let info2H = mf2H.getInfo();
const mfD = new MF('D');
const infoD = mfD.getInfo();
const mf2H = new MF('[2H]');
const info2H = mf2H.getInfo();
expect(infoD).toStrictEqual(info2H);
expect(infoD).toStrictEqual({
atoms: { H: 1 },
Expand All @@ -132,10 +132,10 @@ describe('MF', () => {
});

it('T', () => {
let mfT = new MF('T');
let infoT = mfT.getInfo();
let mf3H = new MF('[3H]');
let info3H = mf3H.getInfo();
const mfT = new MF('T');
const infoT = mfT.getInfo();
const mf3H = new MF('[3H]');
const info3H = mf3H.getInfo();

expect(infoT).toStrictEqual(info3H);
expect(infoT).toStrictEqual({
Expand All @@ -149,7 +149,7 @@ describe('MF', () => {
});

it('H2Si(OH)2', () => {
let mf = new MF('H2Si(OH)2');
const mf = new MF('H2Si(OH)2');
expect(mf.getInfo()).toStrictEqual({
mass: 64.11607157056562,
monoisotopicMass: 63.99805590271001,
Expand All @@ -161,8 +161,8 @@ describe('MF', () => {
});

it('Et3N.HCl', () => {
let mf = new MF('Et3N.HCl');
let parts = mf.toParts();
const mf = new MF('Et3N.HCl');
const parts = mf.toParts();

expect(parts).toStrictEqual([
[
Expand All @@ -176,15 +176,15 @@ describe('MF', () => {
],
]);

let newMF = mf.toMF();
const newMF = mf.toMF();
expect(newMF).toBe('C6H15N . HCl');

mf.canonize();
let html = mf.toHtml();
const html = mf.toHtml();

expect(html).toBe('C<sub>6</sub>H<sub>15</sub>N • HCl');

let info = mf.getInfo();
const info = mf.getInfo();
expect(info).toStrictEqual({
parts: [
{
Expand Down Expand Up @@ -214,13 +214,13 @@ describe('MF', () => {
});

it('(ch3ch2)3n', () => {
let mf = new MF('(ch3ch2)3n', { ensureCase: true });
const mf = new MF('(ch3ch2)3n', { ensureCase: true });
expect(mf.toMF()).toBe('C6H15N');
});

it('(Me2CH)3N no expand', () => {
let mf = new MF('(Me2CH)3N');
let parts = mf.toParts({ expand: false });
const mf = new MF('(Me2CH)3N');
const parts = mf.toParts({ expand: false });

expect(parts).toStrictEqual([
[
Expand All @@ -231,10 +231,10 @@ describe('MF', () => {
],
]);

let newMF = mf.toMF();
const newMF = mf.toMF();
expect(newMF).toBe('C3H3Me6N');

let info = mf.getInfo();
const info = mf.getInfo();
expect(info).toStrictEqual({
mass: 143.27008211723435,
monoisotopicMass: 143.16739968126,
Expand All @@ -246,8 +246,8 @@ describe('MF', () => {
});

it('(Me2CH)3N with expand', () => {
let mf = new MF('(Me2CH)3N');
let parts = mf.toParts({ expand: true });
const mf = new MF('(Me2CH)3N');
const parts = mf.toParts({ expand: true });

expect(parts).toStrictEqual([
[
Expand All @@ -257,10 +257,10 @@ describe('MF', () => {
],
]);

let newMF = mf.toMF();
const newMF = mf.toMF();
expect(newMF).toBe('C9H21N');

let info = mf.getInfo();
const info = mf.getInfo();
expect(info).toStrictEqual({
mass: 143.27008211723435,
monoisotopicMass: 143.16739968126,
Expand All @@ -272,8 +272,8 @@ describe('MF', () => {
});

it('(+)SO4(+)(-2)2', () => {
let mf = new MF('(+)SO4(+)(-2)2');
let parts = mf.toParts();
const mf = new MF('(+)SO4(+)(-2)2');
const parts = mf.toParts();

expect(parts).toStrictEqual([
[
Expand All @@ -287,10 +287,10 @@ describe('MF', () => {
expect(mf.toText()).toBe('⁺SO₄⁺⁻²₂');
expect(mf.toCanonicText()).toBe('O₄S⁻²');

let neutralMF = mf.toNeutralMF();
const neutralMF = mf.toNeutralMF();
expect(neutralMF).toBe('O4S');

let info = mf.getInfo({ customUnsaturations: { S: 4 } });
const info = mf.getInfo({ customUnsaturations: { S: 4 } });
expect(info).toStrictEqual({
monoisotopicMass: 95.95172965268,
mass: 96.06240710340018,
Expand All @@ -303,9 +303,9 @@ describe('MF', () => {
});

it('customFieldName', () => {
let mf = new MF('Na+.Cl-');
const mf = new MF('Na+.Cl-');

let info = mf.getInfo({ emFieldName: 'em', msemFieldName: 'msem' });
const info = mf.getInfo({ emFieldName: 'em', msemFieldName: 'msem' });
expect(info).toMatchObject({
parts: [
{
Expand Down Expand Up @@ -348,8 +348,8 @@ describe('MF', () => {
});

it('NC[13C][15N]2NN2', () => {
let mf = new MF('NC[13C][15N]2NN2');
let parts = mf.toParts();
const mf = new MF('NC[13C][15N]2NN2');
const parts = mf.toParts();
expect(parts).toStrictEqual([
[
{ kind: 'atom', value: 'C', multiplier: 1 },
Expand All @@ -359,7 +359,7 @@ describe('MF', () => {
],
]);

let info = mf.getInfo();
const info = mf.getInfo();
expect(info).toStrictEqual({
monoisotopicMass: 111.01586865055,
mass: 111.04112137534844,
Expand All @@ -375,8 +375,8 @@ describe('MF', () => {
});

it('DNA HODampDtmpDcmpDgmpH', () => {
let mf = new MF('HODampDtmpDgmpDcmpH');
let info = mf.getInfo();
const mf = new MF('HODampDtmpDgmpDcmpH');
const info = mf.getInfo();
expect(info).toStrictEqual({
mass: 1253.8043977028433,
monoisotopicMass: 1253.21310019311,
Expand All @@ -388,8 +388,8 @@ describe('MF', () => {
});

it('RNA HOAmpUmpH', () => {
let mf = new MF('HOAmpUmpH');
let info = mf.getInfo();
const mf = new MF('HOAmpUmpH');
const info = mf.getInfo();
expect(info).toStrictEqual({
mass: 653.388021231099,
monoisotopicMass: 653.08838712715,
Expand All @@ -401,8 +401,8 @@ describe('MF', () => {
});

it('CC{50,50}H', () => {
let mf = new MF('HC{50,50}C');
let parts = mf.toParts();
const mf = new MF('HC{50,50}C');
const parts = mf.toParts();
expect(parts).toStrictEqual([
[
{ kind: 'atom', value: 'C', multiplier: 1 },
Expand All @@ -418,7 +418,7 @@ describe('MF', () => {
expect(mf.toMF()).toBe('CC{50,50}H');
expect(mf.toText()).toBe('HC⁽⁵⁰˙⁵⁰⁾C');

let info = mf.getInfo();
const info = mf.getInfo();
expect(info).toStrictEqual({
monoisotopicMass: 25.00782503223,
mass: 25.520354068326025,
Expand All @@ -430,11 +430,11 @@ describe('MF', () => {
});

it('H(+)(H+)-1H', () => {
let mf = new MF('H(+)(H+)-1H');
const mf = new MF('H(+)(H+)-1H');

expect(mf.toMF()).toBe('H');

let info = mf.getInfo();
const info = mf.getInfo();
expect(info).toStrictEqual({
atoms: { H: 1 },
charge: 0,
Expand All @@ -446,11 +446,11 @@ describe('MF', () => {
});

it('C10#1H20', () => {
let mf = new MF('C10#1H20');
const mf = new MF('C10#1H20');

expect(mf.toMF()).toBe('C10H20');

let info = mf.getInfo();
const info = mf.getInfo();
expect(info).toStrictEqual({
mass: 140.26617404846803,
monoisotopicMass: 140.1565006446,
Expand All @@ -462,9 +462,39 @@ describe('MF', () => {
});

it('2NH3 . 2HCl', () => {
let mf = new MF('2NH3 . 2HCl');
const mf = new MF('2NH3 . 2HCl');

expect(mf.toMF()).toBe('H6N2 . H2Cl2');
expect(mf.toText()).toBe('2NH₃ • 2HCl');
});

it('Types getInfo default shape', () => {
const mf = new MF('C10#1H20');
const info = mf.getInfo();
expectTypeOf(info).toMatchTypeOf<{ monoisotopicMass: number }>();
expectTypeOf(info).not.toMatchTypeOf<{ em: number }>();
expect(info).toStrictEqual({
mass: 140.26617404846803,
monoisotopicMass: 140.1565006446,
charge: 0,
mf: 'C10H20',
atoms: { C: 10, H: 20 },
unsaturation: 1,
});
});

it('Types getInfo custom shape', () => {
const mf = new MF('C10#1H20');
const info = mf.getInfo({ emFieldName: 'em' as const });
expectTypeOf(info).toMatchTypeOf<{ em: number }>();
expectTypeOf(info).not.toMatchTypeOf<{ monoisotopicMass: number }>();
expect(info).toStrictEqual({
mass: 140.26617404846803,
em: 140.1565006446,
charge: 0,
mf: 'C10H20',
atoms: { C: 10, H: 20 },
unsaturation: 1,
});
});
});

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