ad ionizations in calculateForMF serie name

cheminfo · Sep 5, 2018 · 6fc57eb · 6fc57eb
1 parent e87f765
commit 6fc57eb
Show file tree

Hide file tree

Showing 2 changed files with 6 additions and 3 deletions.
diff --git a/src/Chromatogram.js b/src/Chromatogram.js
@@ -246,7 +246,10 @@ export class Chromatogram {
    * @param {number} [options.ionizations='H+'] - List of allowed ionisation
    */
   calculateForMF(targetMF, options = {}) {
-    const { serieName = `ms${targetMF}-${options.error || 0.5}` } = options;
+    const {
+      serieName = `ms${targetMF}-${options.ionizations ||
+        'H+'}-${options.error || 0.5}`
+    } = options;
     let result = calculateForMF(this, targetMF, options);
     this.addSerie(serieName, result, options);
   }

diff --git a/src/ms/__tests__/calculateForMF.js b/src/ms/__tests__/calculateForMF.js
@@ -3,9 +3,9 @@ import { simple } from '../../__tests__/examples';
 
 test('calculateForMF: simple case', () => {
   simple.calculateForMF('C10.C16H7', { ionizations: 'H+,Na+,K+' });
-  expect(simple.getSerie('msC10.C16H7-0.5').data).toEqual([20, 0]);
+  expect(simple.getSerie('msC10.C16H7-H+,Na+,K+-0.5').data).toEqual([20, 0]);
   simple.calculateForMF('C16H7', { error: 1, ionizations: 'H+,Na+,K+' });
-  expect(simple.getSerie('msC16H7-1').data).toEqual([20, 21]);
+  expect(simple.getSerie('msC16H7-H+,Na+,K+-1').data).toEqual([20, 21]);
 });
 
 test('Errors', () => {