Unit test to expose a NPE happening when IAtoms do not have formal ch…

…arges set Change-Id: I22b4eb3c30bf23f0f80c6d92bf33b15f9d1c65d0
egonw · Sep 15, 2014 · 87bbe61 · 87bbe61
1 parent 5128600
commit 87bbe61
Showing 1 changed file with 16 additions and 0 deletions.
diff --git a/.../src/test/java/org/openscience/cdk/tools/manipulator/MolecularFormulaManipulatorTest.java b/.../src/test/java/org/openscience/cdk/tools/manipulator/MolecularFormulaManipulatorTest.java
@@ -27,6 +27,7 @@
 import org.junit.Test;
 import org.openscience.cdk.Atom;
 import org.openscience.cdk.AtomContainer;
+import org.openscience.cdk.CDKConstants;
 import org.openscience.cdk.CDKTestCase;
 import org.openscience.cdk.ChemFile;
 import org.openscience.cdk.DefaultChemObjectBuilder;
@@ -633,6 +634,21 @@ public void testGetMolecularFormula_IAtomContainer() {
         Assert.assertEquals(MolecularFormulaManipulator.getElementCount(mf2, elemH),
                 MolecularFormulaManipulator.getElementCount(mf1, elemH));
 
+	}
+
+    @Test
+    public void testGetMolecularFormula_IAtomNullCharge(){
+        IAtomContainer ac = builder.newInstance(IAtomContainer.class);
+        ac.addAtom(builder.newInstance(IAtom.class,"C"));
+        ac.getAtom(0).setFormalCharge((Integer)CDKConstants.UNSET);
+        ac.addAtom(builder.newInstance(IAtom.class,"C"));
+        ac.addAtom(builder.newInstance(IAtom.class,"H"));
+        ac.addAtom(builder.newInstance(IAtom.class,"H"));
+        ac.addAtom(builder.newInstance(IAtom.class,"H"));
+        ac.addAtom(builder.newInstance(IAtom.class,"H"));
+
+        IMolecularFormula mf1 = MolecularFormulaManipulator.getMolecularFormula(ac);
+        Assert.assertNotNull(mf1);
     }
 
     @Test