Added a test for isotope pattern generation for C10000.

The test is failing at the moment due to NullPointerException
cdk · Jan 26, 2016 · fed836f · fed836f
1 parent fcac95e
commit fed836f
Showing 1 changed file with 13 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
@@ -255,4 +255,17 @@ public void testCalculateIsotopesMn() {
         Assert.assertEquals(1, isoPattern.getNumberOfIsotopes());
 
     }
+
+    /**
+     * Calculate isotopes for C10000.
+     */
+    @Test
+    public void testCalculateIsotopesC10000() {
+        IMolecularFormula molFor = MolecularFormulaManipulator.getMajorIsotopeMolecularFormula("C10000", builder);
+        IsotopePatternGenerator isotopeGe = new IsotopePatternGenerator(.1);
+        IsotopePattern isos = isotopeGe.getIsotopes(molFor);
+        Assert.assertEquals(98, isos.getNumberOfIsotopes());
+        for (int i = 0; i < isos.getNumberOfIsotopes(); i++)
+            Assert.assertTrue(isos.getIsotope(i).getMass() > 120085);
+    }
 }