[Cdk-commits] SF.net SVN: cdk: [8422] branches/cdk-1.0.x/src/org/openscience/cdk/smiles/ SmilesGenerator.java

[<eg...@us...>]

Revision: 8422
          http://svn.sourceforge.net/cdk/?rev=8422&view=rev
Author:   egonw
Date:     2007-06-26 02:06:01 -0700 (Tue, 26 Jun 2007)

Log Message:
-----------
Applied r8365 from trunk/: Added code to check whether an atom is a IPSeudoAtom and if so simply return the associated mass number rather than going through the isotope

Modified Paths:
--------------
    branches/cdk-1.0.x/src/org/openscience/cdk/smiles/SmilesGenerator.java

Modified: branches/cdk-1.0.x/src/org/openscience/cdk/smiles/SmilesGenerator.java
===================================================================
--- branches/cdk-1.0.x/src/org/openscience/cdk/smiles/SmilesGenerator.java	2007-06-26 09:04:19 UTC (rev 8421)
+++ branches/cdk-1.0.x/src/org/openscience/cdk/smiles/SmilesGenerator.java	2007-06-26 09:06:01 UTC (rev 8422)
@@ -1713,8 +1713,10 @@
 	private String generateMassString(IAtom a)
 	{
 		if (isotopeFactory == null) setupIsotopeFactory(a.getBuilder());
-		
-		IIsotope majorIsotope = isotopeFactory.getMajorIsotope(a.getSymbol());
+
+        if (a instanceof IPseudoAtom) return Integer.toString(a.getMassNumber());
+
+        IIsotope majorIsotope = isotopeFactory.getMajorIsotope(a.getSymbol());
 		if (majorIsotope.getMassNumber() == a.getMassNumber())
 		{
 			return "";


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