Two s/IMolecule/IAtomContainer/ patches to fix a few unit test regres…

…sions Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com>
cdk · Dec 11, 2011 · f6ed3d7 · f6ed3d7
1 parent 0a04d3f
commit f6ed3d7
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Showing 2 changed files with 6 additions and 6 deletions.
diff --git a/src/main/org/openscience/cdk/charges/Electronegativity.java b/src/main/org/openscience/cdk/charges/Electronegativity.java
@@ -45,7 +45,7 @@ public class Electronegativity {
     /**Number of maximum resonance structures*/
 	private int maxRS = 50;
 
-	private IMolecule molSigma;
+	private IAtomContainer molSigma;
 	private IAtomContainer acOldS;
 	private double[] marsiliFactors;
 

diff --git a/src/test/org/openscience/cdk/qsar/descriptors/molecular/MolecularDescriptorTest.java b/src/test/org/openscience/cdk/qsar/descriptors/molecular/MolecularDescriptorTest.java
@@ -325,8 +325,8 @@ private void assertEqualOutput(IDescriptorResult v1, IDescriptorResult v2,
 
     @Test
     public void testImplementationIndependence() throws Exception {
-        IMolecule water1 = someoneBringMeSomeWater(DefaultChemObjectBuilder.getInstance());
-        IMolecule water2 = someoneBringMeSomeWater(SilentChemObjectBuilder.getInstance());
+        IAtomContainer water1 = someoneBringMeSomeWater(DefaultChemObjectBuilder.getInstance());
+        IAtomContainer water2 = someoneBringMeSomeWater(SilentChemObjectBuilder.getInstance());
 
         IDescriptorResult v1 = descriptor.calculate(water1).getValue();
         IDescriptorResult v2 = descriptor.calculate(water2).getValue();
@@ -339,7 +339,7 @@ public void testImplementationIndependence() throws Exception {
 
     @Test
     public void testAtomContainerHandling() throws Exception {
-        IMolecule water1 = someoneBringMeSomeWater(
+        IAtomContainer water1 = someoneBringMeSomeWater(
             DefaultChemObjectBuilder.getInstance()
         );
      // creates an AtomContainer with the atoms / bonds from water1
@@ -397,8 +397,8 @@ public void testDisconnectedStructureHandling() throws Exception {
         assertEqualOutput(v1, v2, errorMessage);
     }
 
-    private IMolecule someoneBringMeSomeWater(IChemObjectBuilder builder) throws Exception {
-        IMolecule mol = builder.newInstance(IMolecule.class);
+    private IAtomContainer someoneBringMeSomeWater(IChemObjectBuilder builder) throws Exception {
+        IAtomContainer mol = builder.newInstance(IAtomContainer.class);
         IAtom c1 = builder.newInstance(IAtom.class,"O");
         c1.setPoint3d(new Point3d(0.0, 0.0, 0.0));
         IAtom h1 = builder.newInstance(IAtom.class,"H");