Integer invariants, and updated signatures jarfile

cdk · Jun 23, 2010 · 5c838b6 · 5c838b6
1 parent 7617074
commit 5c838b6
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Showing 3 changed files with 34 additions and 0 deletions.
diff --git a/jar/signatures-1.0-SNAPSHOT.jar b/jar/signatures-1.0-SNAPSHOT.jar
diff --git a/src/main/org/openscience/cdk/signature/AtomSignature.java b/src/main/org/openscience/cdk/signature/AtomSignature.java
@@ -71,6 +71,16 @@ public AtomSignature(int atomIndex, int height, IAtomContainer molecule) {
         this.molecule = molecule;
         super.create(atomIndex, molecule.getAtomCount(), height);
     }
+
+    public AtomSignature(int atomIndex, int height, 
+            InvariantType invariantType, IAtomContainer molecule) {
+        super(invariantType);
+    }
+
+    public int getIntLabel(int vertexIndex) {
+        IAtom atom = molecule.getAtom(vertexIndex);
+        return atom.getMassNumber();
+    }
 
     /* (non-Javadoc)
      * @see signature.AbstractVertexSignature#getConnected(int)

diff --git a/src/test/org/openscience/cdk/signature/AtomSignatureTest.java b/src/test/org/openscience/cdk/signature/AtomSignatureTest.java
@@ -39,6 +39,30 @@
  */
 public class AtomSignatureTest extends AbstractSignatureTest {
 
+    @Test
+    public void integerInvariantsTest() {
+        IMolecule isotopeChiralMol = builder.newInstance(IMolecule.class);
+        isotopeChiralMol.addAtom(builder.newInstance(IAtom.class, "C"));
+
+        IAtom s32 = builder.newInstance(IAtom.class, "S");
+        s32.setMassNumber(32);
+        isotopeChiralMol.addAtom(s32);
+
+        IAtom s33 = builder.newInstance(IAtom.class, "S");
+        s33.setMassNumber(33);
+        isotopeChiralMol.addAtom(s33);
+
+        IAtom s34 = builder.newInstance(IAtom.class, "S");
+        s34.setMassNumber(34);
+        isotopeChiralMol.addAtom(s34);
+
+        IAtom s36 = builder.newInstance(IAtom.class, "S");
+        s36.setMassNumber(36);
+        isotopeChiralMol.addAtom(s36);
+
+
+    }
+
     @Test
     public void heightTest() {
         IMolecule benzene = makeBenzene();