Test cases for MCS updated

Signed-off-by: Syed Asad Rahman <s9asad@gmail.com> Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com>
cdk · May 20, 2010 · 15fa35a · 15fa35a
1 parent c4d3bf9
commit 15fa35a
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Showing 2 changed files with 23 additions and 36 deletions.
diff --git a/src/test/org/openscience/cdk/smsd/SMSDTest.java b/src/test/org/openscience/cdk/smsd/SMSDTest.java
@@ -80,7 +80,6 @@ public void tearDown() {
 
     /**
      * Test of init method, of class SMSD.
-     * @throws InvalidSmilesException
      * @throws CDKException
      */
     @Test
@@ -99,7 +98,6 @@ public void testInit_3args_1() throws CDKException {
 
     /**
      * Test of init method, of class SMSD.
-     * @throws InvalidSmilesException
      * @throws CDKException
      */
     @Test
@@ -140,7 +138,6 @@ public void testSearchMCS() throws CDKException {
 
     /**
      * Test of set method, of class SMSD.
-     * @throws InvalidSmilesException
      * @throws CDKException
      */
     @Test
@@ -203,7 +200,6 @@ public void testSet_String_String() throws CDKException, IOException {
 
     /**
      * Test of set method, of class SMSD.
-     * @throws InvalidSmilesException
      * @throws CDKException
      */
     @Test
@@ -223,7 +219,6 @@ public void testSet_MolHandler_MolHandler() throws CDKException {
 
     /**
      * Test of getAllAtomMapping method, of class SMSD.
-     * @throws InvalidSmilesException
      * @throws CDKException
      */
     @Test
@@ -243,7 +238,6 @@ public void testGetAllAtomMapping() throws CDKException {
 
     /**
      * Test of getAllMapping method, of class SMSD.
-     * @throws InvalidSmilesException
      * @throws CDKException
      */
     @Test
@@ -263,7 +257,6 @@ public void testGetAllMapping() throws CDKException {
 
     /**
      * Test of getFirstAtomMapping method, of class SMSD.
-     * @throws InvalidSmilesException
      * @throws CDKException
      */
     @Test
@@ -283,7 +276,6 @@ public void testGetFirstAtomMapping() throws CDKException {
 
     /**
      * Test of getFirstMapping method, of class SMSD.
-     * @throws InvalidSmilesException
      * @throws CDKException
      */
     @Test
@@ -303,7 +295,6 @@ public void testGetFirstMapping() throws CDKException {
 
     /**
      * Test of setChemFilters method, of class SMSD.
-     * @throws InvalidSmilesException
      * @throws CDKException
      */
     @Test
@@ -321,7 +312,6 @@ public void testSetChemFilters() throws CDKException {
 
     /**
      * Test of getFragmentSize method, of class SMSD.
-     * @throws InvalidSmilesException
      * @throws CDKException
      */
     @Test
@@ -340,7 +330,6 @@ public void testGetFragmentSize() throws CDKException {
 
     /**
      * Test of getStereoScore method, of class SMSD.
-     * @throws InvalidSmilesException
      * @throws CDKException
      */
     @Test
@@ -359,7 +348,6 @@ public void testGetStereoScore() throws CDKException {
 
     /**
      * Test of getEnergyScore method, of class SMSD.
-     * @throws InvalidSmilesException
      * @throws CDKException
      */
     @Test
@@ -378,7 +366,6 @@ public void testGetEnergyScore() throws CDKException {
 
     /**
      * Test of getReactantMolecule method, of class SMSD.
-     * @throws InvalidSmilesException
      * @throws CDKException
      */
     @Test
@@ -397,7 +384,6 @@ public void testGetReactantMolecule() throws CDKException {
 
     /**
      * Test of getProductMolecule method, of class SMSD.
-     * @throws InvalidSmilesException
      * @throws CDKException
      */
     @Test
@@ -435,7 +421,6 @@ public void testGetTanimotoSimilarity() throws Exception {
 
     /**
      * Test of isStereoMisMatch method, of class SMSD.
-     * @throws InvalidSmilesException
      * @throws CDKException
      */
     @Test
@@ -453,7 +438,6 @@ public void testIsStereoMisMatch() throws CDKException {
 
     /**
      * Test of isSubgraph method, of class SMSD.
-     * @throws InvalidSmilesException
      * @throws CDKException
      */
     @Test
@@ -545,33 +529,16 @@ public void testQueryAtomContainerSubstructure() throws CDKException {
         Assert.assertTrue(foundMatches);
     }
 
-    @Test
-    public void testQueryAtomContainerTurbo() throws CDKException {
-        SMSD smsd = new SMSD(Algorithm.TURBOMCS, true);
-        SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
-        IAtomContainer query = sp.parseSmiles("CC");
-        IAtomContainer target = sp.parseSmiles("C1CCC12CCCC2");
-
-        smsd.init(query, target, false);
-        boolean foundMatches = smsd.isSubgraph();
-        Assert.assertTrue(foundMatches);
-
-        IQueryAtomContainer queryContainer = QueryAtomContainerCreator.createSymbolAndBondOrderQueryContainer(query);
-        smsd.init(queryContainer, target, false);
-        foundMatches = smsd.isSubgraph();
-        Assert.assertTrue(foundMatches);
-    }
-
     @Test
     public void testQueryAtomSingle() throws CDKException {
         SMSD smsd = new SMSD(Algorithm.DEFAULT, true);
         SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
-        IAtomContainer query = sp.parseSmiles("C");
-        IAtomContainer target = sp.parseSmiles("CC");
+        IAtomContainer query = sp.parseSmiles("CC");
+        IAtomContainer target = sp.parseSmiles("C1CCC12CCCC2");
 
         smsd.init(query, target, false);
         boolean foundMatches = smsd.isSubgraph();
-        Assert.assertEquals(1, smsd.getFirstMapping().size());
+        Assert.assertEquals(18, smsd.getAllAtomMapping().size());
         Assert.assertTrue(foundMatches);
 
         IQueryAtomContainer queryContainer = QueryAtomContainerCreator.createSymbolAndBondOrderQueryContainer(query);

diff --git a/src/test/org/openscience/cdk/smsd/interfaces/AbstractMCSTest.java b/src/test/org/openscience/cdk/smsd/interfaces/AbstractMCSTest.java
@@ -357,5 +357,25 @@ public Map<IAtom, IAtom> getFirstAtomMapping() {
         public Map<Integer, Integer> getFirstMapping() {
             return null;
         }
+
+        @Override
+        public double getBondSensitiveTimeOut() {
+            throw new UnsupportedOperationException("Not supported yet.");
+        }
+
+        @Override
+        public void setBondSensitiveTimeOut(double bondSensitiveTimeOut) {
+            throw new UnsupportedOperationException("Not supported yet.");
+        }
+
+        @Override
+        public double getBondInSensitiveTimeOut() {
+            throw new UnsupportedOperationException("Not supported yet.");
+        }
+
+        @Override
+        public void setBondInSensitiveTimeOut(double bondInSensitiveTimeOut) {
+            throw new UnsupportedOperationException("Not supported yet.");
+        }
     }
 }