Auxiliary test.

cdk · Nov 28, 2016 · 3691b26 · 3691b26
1 parent a878ad5
commit 3691b26
Showing 1 changed file with 19 additions and 0 deletions.
diff --git a/tool/formula/src/test/java/org/openscience/cdk/formula/IsotopePatternGeneratorTest.java b/tool/formula/src/test/java/org/openscience/cdk/formula/IsotopePatternGeneratorTest.java
@@ -313,4 +313,23 @@ public void testGetIsotopes_IMolecularFormula_Charged() {
         Assert.assertNotEquals(ip1.getIsotope(0).getMass(), ip2.getIsotope(0).getMass());
     }
 
+    @Test
+    public void testGetIsotopes_IMolecularFormula_deprotonate() {
+        IsotopePatternGenerator isogen = new IsotopePatternGenerator(.1);
+
+        IMolecularFormula mf1 = MolecularFormulaManipulator.getMolecularFormula("C6H12O6", builder);
+        MolecularFormulaManipulator.adjustProtonation(mf1, -1);
+        IsotopePattern ip1 = isogen.getIsotopes(mf1);
+        Assert.assertEquals(1, ip1.getNumberOfIsotopes());
+
+        isogen = new IsotopePatternGenerator(.1);
+        IMolecularFormula mf2 = MolecularFormulaManipulator.getMolecularFormula("C6H11O6", builder);
+        IsotopePattern ip2 = isogen.getIsotopes(mf2);
+        Assert.assertEquals(1, ip2.getNumberOfIsotopes());
+
+        Assert.assertEquals(ip1.getIsotope(0).getMass(), ip2.getIsotope(0).getMass(), 0.001);
+    }
+
+
+
 }