mass-fragmentation - npm Package Compare versions

Comparing version 1.9.0 to 1.9.1

package.json

 {
   "name": "mass-fragmentation",
-  "version": "1.9.0",
+  "version": "1.9.1",
   "description": "Code to fragment molecules",
@@ -30,3 +30,3 @@ "main": "lib/index.js",
   },
-  "gitHead": "90cbc4b4397f04209190d40556c2d7e7752e6cbe"
+  "gitHead": "93a77f7775c574eced2d07aa1f21d9b52f12a87d"
 }

src/database/__tests__/getDatabase.test.js

@@ -11,4 +11,4 @@ import { getDatabase } from '../getDatabase.js';
       kind: ['ionization', 'resonance', 'reaction'],
-      ionization: ['esi'],
-      mode: ['positive'],
+      ionizations: ['esi'],
+      modes: ['positive'],
     });
@@ -20,4 +20,4 @@ expect(db).toHaveLength(184);
       kind: ['ionization', 'resonance', 'reaction'],
-      ionization: ['esi'],
-      mode: ['negative'],
+      ionizations: ['esi'],
+      modes: ['negative'],
     });
@@ -29,3 +29,3 @@ expect(db).toHaveLength(26);
       kind: ['ionization', 'resonance', 'reaction'],
-      ionization: ['ei'],
+      ionizations: ['ei'],
     });
@@ -37,4 +37,4 @@ expect(db).toHaveLength(46);
       kind: ['ionization'],
-      ionization: ['esi', 'ei'],
-      mode: ['positive', 'negative'],
+      ionizations: ['esi', 'ei'],
+      modes: ['positive', 'negative'],
     });
@@ -46,4 +46,4 @@ expect(db).toHaveLength(13);
       kind: ['ionization'],
-      ionization: ['esi'],
-      mode: ['positive'],
+      ionizations: ['esi'],
+      modes: ['positive'],
     });
@@ -55,4 +55,4 @@ expect(db).toHaveLength(12);
       kind: ['ionization'],
-      ionization: ['esi'],
-      mode: ['negative'],
+      ionizations: ['esi'],
+      modes: ['negative'],
     });
@@ -64,3 +64,3 @@ expect(db).toHaveLength(1);
       kind: ['ionization'],
-      ionization: ['ei'],
+      ionizations: ['ei'],
     });
@@ -72,4 +72,4 @@ expect(db).toHaveLength(0);
       kind: ['resonance'],
-      ionization: ['esi', 'ei'],
-      mode: ['positive', 'negative'],
+      ionizations: ['esi', 'ei'],
+      modes: ['positive', 'negative'],
     });
@@ -81,4 +81,4 @@ expect(db).toHaveLength(3);
       kind: ['resonance'],
-      ionization: ['esi'],
-      mode: ['positive'],
+      ionizations: ['esi'],
+      modes: ['positive'],
     });
@@ -90,4 +90,4 @@ expect(db).toHaveLength(3);
       kind: ['resonance'],
-      ionization: ['esi'],
-      mode: ['negative'],
+      ionizations: ['esi'],
+      modes: ['negative'],
     });
@@ -99,3 +99,3 @@ expect(db).toHaveLength(0);
       kind: ['resonance'],
-      ionization: ['ei'],
+      ionizations: ['ei'],
     });
@@ -107,4 +107,4 @@ expect(db).toHaveLength(0);
       kind: ['reaction'],
-      ionization: ['esi'],
-      mode: ['positive', 'negative'],
+      ionizations: ['esi'],
+      modes: ['positive', 'negative'],
     });
@@ -116,4 +116,4 @@ expect(db).toHaveLength(171);
       kind: ['reaction'],
-      ionization: ['esi'],
-      mode: ['positive'],
+      ionizations: ['esi'],
+      modes: ['positive'],
     });
@@ -125,4 +125,4 @@ expect(db).toHaveLength(169);
       kind: ['reaction'],
-      ionization: ['esi'],
-      mode: ['negative'],
+      ionizations: ['esi'],
+      modes: ['negative'],
     });
@@ -134,3 +134,3 @@ expect(db).toHaveLength(25);
       kind: ['reaction'],
-      ionization: ['ei'],
+      ionizations: ['ei'],
     });
@@ -137,0 +137,0 @@ expect(db).toHaveLength(46);

src/database/getDatabase.js

@@ -8,4 +8,4 @@ import { parseDwar } from 'openchemlib-utils';
  * @param {('ionization'|'resonance'|'reaction')[]} [options.kind=['ionization','resonance','reaction']] - The kind of database to be used
- * @param {('esi'|'ei')[]} [options.ionization=['esi','ei']] - The ionization technique to be used
- * @param {('positive'|'negative')[]} [options.mode=['positive','negative']] - The ionization mode to be used
+ * @param {('esi'|'ei')[]} [options.ionizations=['esi','ei']] - The ionization technique to be used
+ * @param {('positive'|'negative')[]} [options.modes=['positive','negative']] - The ionization mode to be used
  * @param {string} [options.dwar] - The dwar file to use. Default will use an included mass fragmentation database
@@ -17,4 +17,4 @@ * @returns
     kind = ['ionization', 'resonance', 'reaction'],
-    ionization = ['esi', 'ei'],
-    mode = ['positive', 'negative'],
+    ionizations = ['esi', 'ei'],
+    modes = ['positive', 'negative'],
     dwar,
@@ -26,6 +26,6 @@ } = options;
       kind.some((k) => entry.kind.includes(k)) &&
-      ionization.some((ik) => entry.ionization.split(',').includes(ik)) &&
-      mode.some((m) => entry.mode.split(',').includes(m)),
+      ionizations.some((ik) => entry.ionization.split(',').includes(ik)) &&
+      modes.some((m) => entry.mode.split(',').includes(m)),
   );
   return database;
 }

src/reactionFragmentation.js

@@ -11,4 +11,4 @@ import { MF } from 'mf-parser';
  * @param {Object}  [options={}]
- * @param {('esi'|'ei')[]}  [options.ionization=['esi']] - The ionization technique to be used
- * @param {('positive'|'negative')[]}  [options.mode=['positive']] - The ionization mode to be used
+ * @param {('esi'|'ei')[]}  [options.ionizations=['esi']] - The ionization technique to be used
+ * @param {('positive'|'negative')[]}  [options.modes=['positive']] - The ionization mode to be used
  * @param {number}  [options.maxDepth=5] - The maximum depth of the overall fragmentation tree
@@ -28,4 +28,4 @@ * @param {number}  [options.limitReactions=200] - The maximum number of reactions to be applied to each branch
   const {
-    ionization = ['esi'],
-    mode = ['positive'],
+    ionizations = ['esi'],
+    modes = ['positive'],
     dwar,
@@ -62,4 +62,4 @@ maxDepth = 5,
       kind: ['ionization'],
-      ionization,
-      mode,
+      ionizations,
+      modes,
       dwar,
@@ -74,4 +74,4 @@ }),
     kind: ['reaction'],
-    ionization,
-    mode,
+    ionizations,
+    modes,
     dwar,
@@ -78,0 +78,0 @@ });

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