[Cdk-commits] SF.net SVN: cdk: [8580] trunk/cdk/src/org/openscience/cdk/ ConformerContainer.java

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

Revision: 8580
          http://svn.sourceforge.net/cdk/?rev=8580&view=rev
Author:   rajarshi
Date:     2007-07-24 11:53:40 -0700 (Tue, 24 Jul 2007)

Log Message:
-----------
Added a few more checks to the add method to make sure we're adding the appropriate conformer

Modified Paths:
--------------
    trunk/cdk/src/org/openscience/cdk/ConformerContainer.java

Modified: trunk/cdk/src/org/openscience/cdk/ConformerContainer.java
===================================================================
--- trunk/cdk/src/org/openscience/cdk/ConformerContainer.java	2007-07-24 18:01:08 UTC (rev 8579)
+++ trunk/cdk/src/org/openscience/cdk/ConformerContainer.java	2007-07-24 18:53:40 UTC (rev 8580)
@@ -207,8 +207,13 @@
             this.atomContainer = atomContainer;
             title = (String) atomContainer.getProperty(CDKConstants.TITLE);
         }
+
+        if (!title.equals(atomContainer.getProperty(CDKConstants.TITLE)))
+            throw new IllegalArgumentException("The input molecules does not have the same title as the other conformers");
+
         if (atomContainer.getAtomCount() != this.atomContainer.getAtomCount())
             throw new IllegalArgumentException("Doesn't have the same number of atoms as the rest of the conformers");
+
         coordinates.add(getCoordinateList(atomContainer));
         return true;
     }
@@ -290,8 +295,13 @@
             this.atomContainer = atomContainer;
             title = (String) atomContainer.getProperty(CDKConstants.TITLE);
         }
+
         if (!title.equals(atomContainer.getProperty(CDKConstants.TITLE)))
             throw new IllegalArgumentException("The input molecules does not have the same title as the other conformers");
+
+        if (atomContainer.getAtomCount() != this.atomContainer.getAtomCount())
+            throw new IllegalArgumentException("Doesn't have the same number of atoms as the rest of the conformers");
+
         Point3d[] tmp = getCoordinateList(atomContainer);
         coordinates.add(i, tmp);
     }


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