new bug unit tests and bug references

Change-Id: I5d4c3aa30f766187ebb1e688135ac3ce092247f1 Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
cdk · Jul 29, 2012 · 069f06b · 069f06b
1 parent 373d6ec
commit 069f06b
Showing 1 changed file with 29 additions and 0 deletions.
diff --git a/src/test/org/openscience/cdk/modeling/builder3d/FurtherAtomPlacer3DTest.java b/src/test/org/openscience/cdk/modeling/builder3d/FurtherAtomPlacer3DTest.java
@@ -278,6 +278,10 @@ public void testGetNextUnplacedHeavyAtomWithAliphaticPlacedNeighbour_IAtomContai
 		Assert.assertNull(nextSuchUnPlacedHeavyAtom);
 	}
 
+
+	/**
+	 * @cdk.bug #3224093
+	 */
 	@Test
 	public void testGetAngleValue_String_String_String() throws Exception {
 		SmilesParser parser = new SmilesParser(DefaultChemObjectBuilder.getInstance());
@@ -299,6 +303,9 @@ public void testGetAngleValue_String_String_String() throws Exception {
 
 	}
 
+	/**
+	 * @cdk.bug #3524092  
+	 */
 	@Test
 	public void testGetBondLengthValue_String_String() throws Exception {
 		SmilesParser parser = new SmilesParser(DefaultChemObjectBuilder.getInstance());
@@ -322,6 +329,28 @@ public void testGetBondLengthValue_String_String() throws Exception {
 		Assert.assertEquals(1.508, bondlength, 0.001);
 	}
 
+	/**
+	 * @cdk.bug #3523247
+	 */
+	@Test
+	public void testGetBondLengthValue_bug_CNBond() throws Exception {
+		SmilesParser parser = new SmilesParser(DefaultChemObjectBuilder.getInstance());
+		String smiles = "CCCN";
+		IAtomContainer molecule = parser.parseSmiles(smiles);
+		Assert.assertNotNull(molecule);
+		ForceFieldConfigurator ffc= new ForceFieldConfigurator();
+		ffc.setForceFieldConfigurator("mmff94");
+		AtomPlacer3D atomPlacer3d= new AtomPlacer3D();
+		atomPlacer3d.initilize(ffc.getParameterSet());
+		ffc.assignAtomTyps(molecule);
+
+		String id1 = molecule.getAtom(2).getAtomTypeName();
+		String id2 = molecule.getAtom(3).getAtomTypeName();
+		double bondlength = atomPlacer3d.getBondLengthValue(id1, id2);
+		Assert.assertEquals(1.482, bondlength, 0.001);
+
+	}
+
 	@Test 
 	public void testMarkPlaced_IAtomContainer()  {
 		AtomPlacer3D atmplacer = new AtomPlacer3D();