[Cdk-commits] SF.net SVN: cdk: [11548] cdk/trunk/src/test/org/openscience/cdk/tools/ IonizationPotentialToolTest.java

[<raj...@us...>]

Revision: 11548
          http://cdk.svn.sourceforge.net/cdk/?rev=11548&view=rev
Author:   rajarshi
Date:     2008-07-11 11:27:06 -0700 (Fri, 11 Jul 2008)

Log Message:
-----------
Added a test to ensure that IP's for equivalent atoms are equal

Modified Paths:
--------------
    cdk/trunk/src/test/org/openscience/cdk/tools/IonizationPotentialToolTest.java

Modified: cdk/trunk/src/test/org/openscience/cdk/tools/IonizationPotentialToolTest.java
===================================================================
--- cdk/trunk/src/test/org/openscience/cdk/tools/IonizationPotentialToolTest.java	2008-07-11 14:42:30 UTC (rev 11547)
+++ cdk/trunk/src/test/org/openscience/cdk/tools/IonizationPotentialToolTest.java	2008-07-11 18:27:06 UTC (rev 11548)
@@ -22,33 +22,69 @@
 
 import org.junit.Assert;
 import org.junit.Test;
+import org.openscience.cdk.DefaultChemObjectBuilder;
 import org.openscience.cdk.NewCDKTestCase;
+import org.openscience.cdk.aromaticity.CDKHueckelAromaticityDetector;
+import org.openscience.cdk.interfaces.IAtom;
 import org.openscience.cdk.interfaces.IChemObjectBuilder;
+import org.openscience.cdk.interfaces.IMolecule;
 import org.openscience.cdk.nonotify.NoNotificationChemObjectBuilder;
+import org.openscience.cdk.smiles.SmilesParser;
 
+import java.util.ArrayList;
+import java.util.Iterator;
+import java.util.List;
+
 /**
-* TestSuite that runs all tests.
-*
-* @cdk.module test-ionpot
-*/
-public class IonizationPotentialToolTest  extends NewCDKTestCase{
+ * TestSuite that runs all tests.
+ *
+ * @cdk.module test-ionpot
+ */
+public class IonizationPotentialToolTest extends NewCDKTestCase {
 
-	private final static  IChemObjectBuilder builder = NoNotificationChemObjectBuilder.getInstance();
+    private final static IChemObjectBuilder builder = NoNotificationChemObjectBuilder.getInstance();
     LonePairElectronChecker lpcheck = new LonePairElectronChecker();
-	/**
-	 * Constructor of the IonizationPotentialToolTest.
-	 */
-	public IonizationPotentialToolTest() {
+
+    /**
+     * Constructor of the IonizationPotentialToolTest.
+     */
+    public IonizationPotentialToolTest() {
         super();
     }
-	/**
-	 * A unit test suite for JUnit.
-	 *
-	 * @return    The test suite
-	 */
-    @Test public void testIonizationPotentialTool()	{
-    	
-		Assert.assertNotNull(new IonizationPotentialTool());
-	}
-    
+
+    /**
+     * A unit test suite for JUnit.
+     *
+     * @return The test suite
+     */
+    @Test
+    public void testIonizationPotentialTool() {
+
+        Assert.assertNotNull(new IonizationPotentialTool());
+    }
+
+    @Test
+    public void testBenzene() throws Exception {
+        String smiles = "c1ccccc1";
+        SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
+        IMolecule molecule = sp.parseSmiles(smiles);
+        lpcheck.saturate(molecule);
+        addExplicitHydrogens(molecule);
+        CDKHueckelAromaticityDetector.detectAromaticity(molecule);
+
+        
+        List<Double> carbonIPs = new ArrayList<Double>();
+        Iterator<IAtom> atoms = molecule.atoms();
+        while (atoms.hasNext()) {
+            IAtom atom = atoms.next();
+            if (atom.getSymbol().equals("H")) continue;
+            carbonIPs.add(IonizationPotentialTool.predictIP(molecule, atom));
+        }
+
+        double firstIP = carbonIPs.get(0);
+        for (double ip : carbonIPs) {
+            Assert.assertEquals(firstIP, ip, 0.0001);
+        }
+    }
+
 }


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