[Jmol-commits] SF.net SVN: jmol:[12996] trunk/Jmol/src/org/jmol/adapter/readers/quantum/ SpartanArchive.java

[<ha...@us...>]

Revision: 12996
          http://jmol.svn.sourceforge.net/jmol/?rev=12996&view=rev
Author:   hansonr
Date:     2010-05-01 20:10:11 +0000 (Sat, 01 May 2010)

Log Message:
-----------
version=12.0.RC10_dev
# code: frequency reading standardized -- using auxiliaryInfo.modelProperties more effectively
# code: note that then getProperty modelInfo will return constraints, energies, and vibrational frequency info

Modified Paths:
--------------
    trunk/Jmol/src/org/jmol/adapter/readers/quantum/SpartanArchive.java

Modified: trunk/Jmol/src/org/jmol/adapter/readers/quantum/SpartanArchive.java
===================================================================
--- trunk/Jmol/src/org/jmol/adapter/readers/quantum/SpartanArchive.java	2010-05-01 19:55:36 UTC (rev 12995)
+++ trunk/Jmol/src/org/jmol/adapter/readers/quantum/SpartanArchive.java	2010-05-01 20:10:11 UTC (rev 12996)
@@ -111,7 +111,7 @@
     atomSetCollection.setAtomSetAuxiliaryInfo("energy", new Float(value));
     if (r instanceof SpartanSmolReader) {
       String prefix = ((SpartanSmolReader)r).constraints;
-      atomSetCollection.setAtomSetName(prefix + (prefix.length() == 0 ? "" : " ") + value);
+      atomSetCollection.setAtomSetName(prefix + (prefix.length() == 0 ? "" : " ") + "Energy=" + value + " KJ");
     }
     atomSetCollection.setAtomSetEnergy(tokens[0], value);
   }


This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.