[Cdk-commits] SF.net SVN: cdk: [11448] cdk/branches/cdk-1.0.x/src/org/openscience/cdk/ test/io/MDLWriterTest.java

[<sh...@us...>]

Revision: 11448
          http://cdk.svn.sourceforge.net/cdk/?rev=11448&view=rev
Author:   shk3
Date:     2008-06-27 03:54:46 -0700 (Fri, 27 Jun 2008)

Log Message:
-----------
added a test for bug #1524466

Modified Paths:
--------------
    cdk/branches/cdk-1.0.x/src/org/openscience/cdk/test/io/MDLWriterTest.java

Modified: cdk/branches/cdk-1.0.x/src/org/openscience/cdk/test/io/MDLWriterTest.java
===================================================================
--- cdk/branches/cdk-1.0.x/src/org/openscience/cdk/test/io/MDLWriterTest.java	2008-06-27 10:46:52 UTC (rev 11447)
+++ cdk/branches/cdk-1.0.x/src/org/openscience/cdk/test/io/MDLWriterTest.java	2008-06-27 10:54:46 UTC (rev 11448)
@@ -26,6 +26,8 @@
 
 import java.io.StringWriter;
 
+import javax.vecmath.Point2d;
+
 import junit.framework.Test;
 import junit.framework.TestSuite;
 
@@ -36,13 +38,13 @@
 import org.openscience.cdk.Molecule;
 import org.openscience.cdk.MoleculeSet;
 import org.openscience.cdk.PseudoAtom;
-import org.openscience.cdk.io.MDLWriter;
-import org.openscience.cdk.test.CDKTestCase;
-
+import org.openscience.cdk.exception.CDKException;
 import org.openscience.cdk.interfaces.IAtom;
 import org.openscience.cdk.interfaces.IBond;
 import org.openscience.cdk.interfaces.IChemObjectBuilder;
 import org.openscience.cdk.interfaces.IMolecule;
+import org.openscience.cdk.io.MDLWriter;
+import org.openscience.cdk.test.CDKTestCase;
 
 /**
  * TestCase for the writer MDL mol files using one test file.
@@ -133,4 +135,42 @@
         String output = writer.toString();
         assertEquals("Test for zero length pseudo atom label in MDL file", -1, output.indexOf("0.0000    0.0000    0.0000     0  0  0  0  0  0  0  0  0  0  0  0"));
     }
+    
+    
+    /**
+     * JCP was reported to leave out the M  END for molecules with R groups
+     * @cdk.bug 1524466
+     */
+    public void testBug1524466() throws CDKException{
+    	  IMolecule mol = new Molecule();
+    	  IAtom a1 = mol.getBuilder().newAtom("C");
+    	  a1.setPoint2d(new Point2d(467.99999999999994, 417.0));  mol.addAtom(a1);
+    	  IAtom a2 = mol.getBuilder().newAtom("C");
+    	  a2.setPoint2d(new Point2d(436.8230854637602, 435.0));  mol.addAtom(a2);
+    	  IAtom a3 = mol.getBuilder().newAtom("C");
+    	  a3.setPoint2d(new Point2d(436.8230854637602, 471.00000000000006));  mol.addAtom(a3);
+    	  IAtom a4 = mol.getBuilder().newAtom("C");
+    	  a4.setPoint2d(new Point2d(468.0, 489.0));  mol.addAtom(a4);
+    	  IAtom a5 = mol.getBuilder().newAtom("C");
+    	  a5.setPoint2d(new Point2d(499.1769145362398, 471.0));  mol.addAtom(a5);
+    	  IAtom a6 = mol.getBuilder().newPseudoAtom("R");
+    	  a6.setPoint2d(new Point2d(499.1769145362398, 435.0));  mol.addAtom(a6);
+    	  IBond b1 = mol.getBuilder().newBond(a1, a2, 1.0);
+    	  mol.addBond(b1);
+    	  IBond b2 = mol.getBuilder().newBond(a2, a3, 1.0);
+    	  mol.addBond(b2);
+    	  IBond b3 = mol.getBuilder().newBond(a3, a4, 1.0);
+    	  mol.addBond(b3);
+    	  IBond b4 = mol.getBuilder().newBond(a4, a5, 1.0);
+    	  mol.addBond(b4);
+    	  IBond b5 = mol.getBuilder().newBond(a5, a6, 1.0);
+    	  mol.addBond(b5);
+    	  IBond b6 = mol.getBuilder().newBond(a6, a1, 1.0);
+    	  mol.addBond(b6);
+    	  StringWriter writer = new StringWriter();
+          MDLWriter mdlWriter = new MDLWriter(writer);
+          mdlWriter.write(mol);
+          String output = writer.toString();
+          assertFalse(output.indexOf("M  END")==-1);
+    }
 }


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