mf-finder - npm Package Compare versions

Comparing version 0.6.2 to 0.6.3

package.json

 {
   "name": "mf-finder",
-  "version": "0.6.2",
+  "version": "0.6.3",
   "description": "Find a molecular formula from a monoisotopic mass",
@@ -21,8 +21,8 @@ "main": "src/index.js",
   "dependencies": {
-    "atom-sorter": "^0.6.2",
-    "chemical-elements": "^0.6.2",
-    "mf-parser": "^0.6.2",
-    "mf-utilities": "^0.6.2",
+    "atom-sorter": "^0.6.3",
+    "chemical-elements": "^0.6.3",
+    "mf-parser": "^0.6.3",
+    "mf-utilities": "^0.6.3",
     "molecular-formula": "^1.1.0"
   }
 }

src/index.js

@@ -17,3 +17,2 @@ 'use strict';
 
-
 let targetMassCache;
@@ -32,4 +31,4 @@
             { mf: 'O', min: 0, max: 100 },
-            { mf: 'N', min: 0, max: 100 },
-        ],
+            { mf: 'N', min: 0, max: 100 }
+        ]
     } = options;
@@ -39,9 +38,21 @@
     // we calculate not the real unsaturation but the one before dividing by 2 + 1
-    let fakeMinUnsaturation = (unsaturation.min === undefined) ? Number.MIN_SAFE_INTEGER : (unsaturation.min - 1) * 2;
-    let fakeMaxUnsaturation = (unsaturation.max === undefined) ? Number.MAX_SAFE_INTEGER : (unsaturation.max - 1) * 2;
+    let fakeMinUnsaturation =
+        unsaturation.min === undefined
+            ? Number.MIN_SAFE_INTEGER
+            : (unsaturation.min - 1) * 2;
+    let fakeMaxUnsaturation =
+        unsaturation.max === undefined
+            ? Number.MAX_SAFE_INTEGER
+            : (unsaturation.max - 1) * 2;
 
-    let filterCharge = (minCharge !== Number.MIN_SAFE_INTEGER || maxCharge !== Number.MAX_SAFE_INTEGER);
+    let filterCharge =
+        minCharge !== Number.MIN_SAFE_INTEGER ||
+        maxCharge !== Number.MAX_SAFE_INTEGER;
 
     let result = {
-        mfs: []
+        mfs: [],
+        info: {
+            numberMFEvaluated: 0,
+            numberResults: 0
+        }
     };
@@ -53,3 +64,2 @@ let orderMapping = []; // used to sort the atoms
     for (let ionization of ionizations) {
-
         let currentIonization = {
@@ -66,9 +76,8 @@ currentMonoisotopicMass: ionization.em,
         if (possibilities.length === 0) return { mfs: [] };
-        targetMassCache = new TargetMassCache(targetMass, possibilities, Object.assign({}, options, { charge: ionization.charge }));
-        result.info = {
-            numberMFEvaluated: 0,
-            numberResults: 0,
-        };
+        targetMassCache = new TargetMassCache(
+            targetMass,
+            possibilities,
+            Object.assign({}, options, { charge: ionization.charge })
+        );
 
-
         let theEnd = false;
@@ -89,3 +98,5 @@ let maxPosition = possibilities.length;
             if (result.info.numberMFEvaluated++ > maxIterations) {
-                throw Error(`Iteration number is over the current maximum of: ${maxIterations}`);
+                throw Error(
+                    `Iteration number is over the current maximum of: ${maxIterations}`
+                );
             }
@@ -98,7 +109,13 @@ if (filterUnsaturation) {
                     (unsaturation.onlyNonInteger && isOdd === 0) ||
-                    (fakeMinUnsaturation > unsaturationValue) ||
-                    (fakeMaxUnsaturation < unsaturationValue)
-                ) isValid = false;
+                    fakeMinUnsaturation > unsaturationValue ||
+                    fakeMaxUnsaturation < unsaturationValue
+                ) {
+                    isValid = false;
+                }
             }
-            if (filterCharge && (lastPossibility.currentCharge < minCharge || lastPossibility.currentCharge > maxCharge)) {
+            if (
+                filterCharge &&
+                (lastPossibility.currentCharge < minCharge ||
+                    lastPossibility.currentCharge > maxCharge)
+            ) {
                 isValid = false;
@@ -108,5 +125,12 @@ }
             if (isValid) {
-                let minMass = targetMassCache.getMinMass(lastPossibility.currentCharge);
-                let maxMass = targetMassCache.getMaxMass(lastPossibility.currentCharge);
-                if ((lastPossibility.currentMonoisotopicMass < minMass) || (lastPossibility.currentMonoisotopicMass > maxMass)) {
+                let minMass = targetMassCache.getMinMass(
+                    lastPossibility.currentCharge
+                );
+                let maxMass = targetMassCache.getMaxMass(
+                    lastPossibility.currentCharge
+                );
+                if (
+                    lastPossibility.currentMonoisotopicMass < minMass ||
+                    lastPossibility.currentMonoisotopicMass > maxMass
+                ) {
                     isValid = false;
@@ -116,3 +140,11 @@ }
             if (isValid) {
-                result.mfs.push(getResult(possibilities, targetMass, allowNeutral, ionization, orderMapping));
+                result.mfs.push(
+                    getResult(
+                        possibilities,
+                        targetMass,
+                        allowNeutral,
+                        ionization,
+                        orderMapping
+                    )
+                );
                 result.info.numberResults++;
@@ -125,3 +157,6 @@ }
                 currentAtom = possibilities[currentPosition];
-                previousAtom = (currentPosition === 0) ? currentIonization : possibilities[currentPosition - 1];
+                previousAtom =
+                    currentPosition === 0
+                        ? currentIonization
+                        : possibilities[currentPosition - 1];
                 if (currentAtom.currentCount < currentAtom.currentMaxCount) {
@@ -132,3 +167,6 @@ currentAtom.currentCount++;
                         currentPosition++;
-                        setCurrentMinMax(possibilities[currentPosition], possibilities[currentPosition - 1]);
+                        setCurrentMinMax(
+                            possibilities[currentPosition],
+                            possibilities[currentPosition - 1]
+                        );
                     } else {
@@ -153,8 +191,20 @@ break;
 function updateCurrentAtom(currentAtom, previousAtom) {
-    currentAtom.currentMonoisotopicMass = previousAtom.currentMonoisotopicMass + currentAtom.em * currentAtom.currentCount;
-    currentAtom.currentCharge = previousAtom.currentCharge + currentAtom.charge * currentAtom.currentCount;
-    currentAtom.currentUnsaturation = previousAtom.currentUnsaturation + currentAtom.unsaturation * currentAtom.currentCount;
+    currentAtom.currentMonoisotopicMass =
+        previousAtom.currentMonoisotopicMass +
+        currentAtom.em * currentAtom.currentCount;
+    currentAtom.currentCharge =
+        previousAtom.currentCharge +
+        currentAtom.charge * currentAtom.currentCount;
+    currentAtom.currentUnsaturation =
+        previousAtom.currentUnsaturation +
+        currentAtom.unsaturation * currentAtom.currentCount;
 }
 
-function getResult(possibilities, targetMass, allowNeutralMolecules, ionization, orderMapping) {
+function getResult(
+    possibilities,
+    targetMass,
+    allowNeutralMolecules,
+    ionization,
+    orderMapping
+) {
     let lastPossibility = possibilities[possibilities.length - 1];
@@ -170,3 +220,2 @@
 
-
     // we check that the first time we meet the ionization group it does not end
@@ -180,10 +229,15 @@ // in the final result
                 result.mf += `(${possibility.mf})`;
-                if (possibility.currentCount !== 1) result.mf += possibility.currentCount;
+                if (possibility.currentCount !== 1) {
+                    result.mf += possibility.currentCount;
+                }
             } else {
                 result.mf += possibility.mf;
-                if (possibility.currentCount !== 1) result.mf += possibility.currentCount;
+                if (possibility.currentCount !== 1) {
+                    result.mf += possibility.currentCount;
+                }
             }
         }
     }
-    result.unsaturation = (result.unsaturation + Math.abs(result.charge)) / 2 + 1;
+    result.unsaturation =
+        (result.unsaturation + Math.abs(result.charge)) / 2 + 1;
     result.ms = getMsInfo(result, { targetMass, allowNeutralMolecules });
@@ -199,7 +253,28 @@ return result;
         currentAtom.currentCount = currentAtom.currentMinCount - 1;
-    } else { // no more change of charge, we can optimize
-        let currentMass = previousAtom !== undefined ? previousAtom.currentMonoisotopicMass : 0;
-        let currentCharge = previousAtom !== undefined ? previousAtom.currentCharge : 0;
-        currentAtom.currentMinCount = Math.max(Math.floor((targetMassCache.getMinMass(currentCharge) - currentMass - currentAtom.maxInnerMass) / currentAtom.em), currentAtom.originalMinCount);
-        currentAtom.currentMaxCount = Math.min(Math.floor((targetMassCache.getMaxMass(currentCharge) - currentMass - currentAtom.minInnerMass) / currentAtom.em), currentAtom.originalMaxCount);
+    } else {
+        // no more change of charge, we can optimize
+        let currentMass =
+            previousAtom !== undefined
+                ? previousAtom.currentMonoisotopicMass
+                : 0;
+        let currentCharge =
+            previousAtom !== undefined ? previousAtom.currentCharge : 0;
+        currentAtom.currentMinCount = Math.max(
+            Math.floor(
+                (targetMassCache.getMinMass(currentCharge) -
+                    currentMass -
+                    currentAtom.maxInnerMass) /
+                    currentAtom.em
+            ),
+            currentAtom.originalMinCount
+        );
+        currentAtom.currentMaxCount = Math.min(
+            Math.floor(
+                (targetMassCache.getMaxMass(currentCharge) -
+                    currentMass -
+                    currentAtom.minInnerMass) /
+                    currentAtom.em
+            ),
+            currentAtom.originalMaxCount
+        );
         currentAtom.currentCount = currentAtom.currentMinCount - 1;
@@ -209,3 +284,2 @@ }
 
-
 function initializePossibilities(possibilities, currentIonization) {
@@ -224,3 +298,9 @@ for (let i = 0; i < possibilities.length; i++) {
 function possibilitiesToString(possibilities) {
-    return possibilities.map((a) => [`mf:${a.mf}`, `current:${a.currentCount}`, `min:${a.currentMinCount}`, `max:${a.currentMaxCount}`, `charge:${a.currentCharge}`]);
+    return possibilities.map((a) => [
+        `mf:${a.mf}`,
+        `current:${a.currentCount}`,
+        `min:${a.currentMinCount}`,
+        `max:${a.currentMaxCount}`,
+        `charge:${a.currentCharge}`
+    ]);
 }
@@ -227,0 +307,0 @@

No alert changes

Improved metrics

Total package byte prevSize

36203

increased by3.48%

Lines of code

908

increased by10.33%

Dependency changes

• Updatedatom-sorter@^0.6.3

• Updatedchemical-elements@^0.6.3

• Updatedmf-parser@^0.6.3

• Updatedmf-utilities@^0.6.3