closed @cdk.bug 3273205 and created a test. Control that IsotopeConta…

…iner doesn't get null. Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
cdk · Aug 11, 2011 · 9733d0e · 9733d0e
1 parent 681cef8
commit 9733d0e
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Showing 2 changed files with 25 additions and 5 deletions.
diff --git a/src/main/org/openscience/cdk/formula/IsotopePatternManipulator.java b/src/main/org/openscience/cdk/formula/IsotopePatternManipulator.java
@@ -90,11 +90,12 @@ public static IsotopePattern sortByIntensity(IsotopePattern isotopeP){
 						intensity = isoContainer.getIntensity();
 					}
 				}
-				if(i == length)
-					isoSort.setMonoIsotope((IsotopeContainer) isoHighest.clone());
-				else
-					isoSort.addIsotope((IsotopeContainer) isoHighest.clone());
-
+				if(isoHighest != null){
+					if(i == length)
+						isoSort.setMonoIsotope((IsotopeContainer) isoHighest.clone());
+					else
+						isoSort.addIsotope((IsotopeContainer) isoHighest.clone());
+				}
 				listISO.remove(isoHighest);
 
 			}

diff --git a/src/test/org/openscience/cdk/formula/IsotopePatternGeneratorTest.java b/src/test/org/openscience/cdk/formula/IsotopePatternGeneratorTest.java
@@ -240,5 +240,24 @@ public void testCalculateIsotopesOrthinine(){
 		Assert.assertEquals(abundResults[5], isoPattern.getIsotope(5).getIntensity(), 0.01);
 
 	}
+
+	/**
+	 * A unit test for JUnit.
+	 *
+     * @cdk.bug 3273205
+	 * @return    Description of the Return Value
+	 */
+	@Test 
+	public void testCalculateIsotopesMn(){
+
+		IMolecularFormula molFor = new MolecularFormula();
+		molFor.addIsotope(builder.newInstance(IIsotope.class,"Mn"),1);
+
+		IsotopePatternGenerator isotopeGe = new IsotopePatternGenerator(0.001);
+		IsotopePattern isoPattern = isotopeGe.getIsotopes(molFor);
+
+		Assert.assertEquals(1, isoPattern.getNumberOfIsotopes());
+
+	}
 }