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mf-matcher

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mf-matcher - npm Package Compare versions

Comparing version 2.0.4 to 2.1.0

12

lib/index.js

@@ -44,2 +44,3 @@ 'use strict';

* @param {number} [options.maxCharge=+Infinity] - Maximal charge
* @param {boolean} [options.absoluteCharge=false] - If true, the charge is absolute (so between 0 and +Infinity by default)
* @param {object} [options.unsaturation={}]

@@ -62,2 +63,3 @@ * @param {number} [options.unsaturation.min=-Infinity] - Minimal unsaturation

maxCharge = Number.MAX_SAFE_INTEGER,
absoluteCharge = false,
unsaturation = {},

@@ -76,3 +78,4 @@ atoms,

if (entry.charge !== undefined) {
if (entry.charge < minCharge || entry.charge > maxCharge) return false;
let charge = absoluteCharge ? Math.abs(entry.charge) : entry.charge;
if (charge < minCharge || charge > maxCharge) return false;
}

@@ -110,2 +113,3 @@

* @param {number} [options.maxCharge=+Infinity] - Maximal charge
* @param {boolean} [options.absoluteCharge=false] - If true, the charge is absolute (so between 0 and +Infinity by default)
* @param {boolean} [options.allowNegativeAtoms=false] - Allow to have negative number of atoms

@@ -133,2 +137,3 @@ * @param {object} [options.unsaturation={}]

maxCharge = Number.MAX_SAFE_INTEGER,
absoluteCharge = false,
unsaturation = {},

@@ -164,4 +169,5 @@ targetMass, // if present we will calculate the errors

if (entry.charge !== undefined) {
if (ms.charge < minCharge || ms.charge > maxCharge) return false;
if (ms.charge !== undefined) {
let charge = absoluteCharge ? Math.abs(ms.charge) : ms.charge;
if (charge < minCharge || charge > maxCharge) return false;
}

@@ -168,0 +174,0 @@ if (unsaturation !== undefined && entry.unsaturation !== undefined) {

{
"name": "mf-matcher",
"version": "2.0.4",
"version": "2.1.0",
"description": "Returns true / false for an object using mw, em, msem, unsaturation and atoms",

@@ -29,3 +29,3 @@ "main": "lib/index.js",

},
"gitHead": "eaf15749dfc3cf47932c45669772647cf3034d69"
"gitHead": "d309de1c7a86730c8e4f0bd836896e1a16c95cb7"
}

@@ -20,2 +20,3 @@ import { generalMatcher } from '..';

expect(generalMatcher(entry, { minCharge: -1 })).toBe(true);
expect(

@@ -51,1 +52,26 @@ generalMatcher(entry, {

});
test('negative charge', () => {
let entry = {
mf: 'C10',
em: 120,
charge: -1,
msem: 0,
unsaturation: 11,
};
expect(generalMatcher(entry, { minCharge: 0 })).toBe(false);
expect(generalMatcher(entry, { minCharge: -1 })).toBe(true);
expect(generalMatcher(entry, { minCharge: 0, absoluteCharge: true })).toBe(
true,
);
expect(
generalMatcher(entry, { minCharge: 0, maxCharge: 0, absoluteCharge: true }),
).toBe(false);
expect(generalMatcher(entry, { minCharge: 2, absoluteCharge: true })).toBe(
false,
);
expect(generalMatcher(entry, { minCharge: 1, absoluteCharge: true })).toBe(
true,
);
});

@@ -70,2 +70,31 @@ import { toBeDeepCloseTo } from 'jest-matcher-deep-close-to';

it('negative charge', () => {
let entry = {
mf: 'C10',
em: 120,
charge: 0,
msem: 0,
unsaturation: 11,
atoms: {
C: 10,
},
ionization: { mf: 'Cl-', charge: -1, em: 0 },
};
expect(msemMatcher(entry, { minCharge: 0 })).toBe(false);
expect(msemMatcher(entry, { minCharge: -1 }).ms.charge).toBe(-1);
expect(
msemMatcher(entry, { minCharge: 0, absoluteCharge: true }).ms.charge,
).toBe(-1);
expect(
msemMatcher(entry, { minCharge: 0, maxCharge: 0, absoluteCharge: true }),
).toBe(false);
expect(msemMatcher(entry, { minCharge: 2, absoluteCharge: true })).toBe(
false,
);
expect(
msemMatcher(entry, { minCharge: 1, absoluteCharge: true }).ms.charge,
).toBe(-1);
});
it('forced ionization', () => {

@@ -72,0 +101,0 @@ let entry = {

@@ -13,2 +13,3 @@ import { unsaturationMatcher } from './unsaturationMatcher.js';

* @param {number} [options.maxCharge=+Infinity] - Maximal charge
* @param {boolean} [options.absoluteCharge=false] - If true, the charge is absolute (so between 0 and +Infinity by default)
* @param {object} [options.unsaturation={}]

@@ -31,2 +32,3 @@ * @param {number} [options.unsaturation.min=-Infinity] - Minimal unsaturation

maxCharge = Number.MAX_SAFE_INTEGER,
absoluteCharge = false,
unsaturation = {},

@@ -45,3 +47,4 @@ atoms,

if (entry.charge !== undefined) {
if (entry.charge < minCharge || entry.charge > maxCharge) return false;
let charge = absoluteCharge ? Math.abs(entry.charge) : entry.charge;
if (charge < minCharge || charge > maxCharge) return false;
}

@@ -48,0 +51,0 @@

@@ -20,2 +20,3 @@ import { getMsInfo } from 'mf-utilities';

* @param {number} [options.maxCharge=+Infinity] - Maximal charge
* @param {boolean} [options.absoluteCharge=false] - If true, the charge is absolute (so between 0 and +Infinity by default)
* @param {boolean} [options.allowNegativeAtoms=false] - Allow to have negative number of atoms

@@ -43,2 +44,3 @@ * @param {object} [options.unsaturation={}]

maxCharge = Number.MAX_SAFE_INTEGER,
absoluteCharge = false,
unsaturation = {},

@@ -74,4 +76,5 @@ targetMass, // if present we will calculate the errors

if (entry.charge !== undefined) {
if (ms.charge < minCharge || ms.charge > maxCharge) return false;
if (ms.charge !== undefined) {
let charge = absoluteCharge ? Math.abs(ms.charge) : ms.charge;
if (charge < minCharge || charge > maxCharge) return false;
}

@@ -78,0 +81,0 @@ if (unsaturation !== undefined && entry.unsaturation !== undefined) {

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