[Jmol-commits] SF.net SVN: jmol:[14118] trunk/Jmol/src/org/jmol/adapter/readers

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

Revision: 14118
          http://jmol.svn.sourceforge.net/jmol/?rev=14118&view=rev
Author:   hansonr
Date:     2010-08-24 14:06:45 +0000 (Tue, 24 Aug 2010)

Log Message:
-----------
version=12.1.7_dev # new feature: Vasp reader shows enthalpy and Gibbs energy in model name

Modified Paths:
--------------
    trunk/Jmol/src/org/jmol/adapter/readers/xml/XmlVaspReader.java
    trunk/Jmol/src/org/jmol/adapter/readers/xtal/CrystalReader.java

Modified: trunk/Jmol/src/org/jmol/adapter/readers/xml/XmlVaspReader.java
===================================================================
--- trunk/Jmol/src/org/jmol/adapter/readers/xml/XmlVaspReader.java	2010-08-24 14:04:28 UTC (rev 14117)
+++ trunk/Jmol/src/org/jmol/adapter/readers/xml/XmlVaspReader.java	2010-08-24 14:06:45 UTC (rev 14118)
@@ -126,9 +126,9 @@
       atomSetCollection.setDoFixPeriodic();
       atomSetCollection.newAtomSet();
       if (enthalpy != null)
-        atomSetCollection.setAtomSetAuxiliaryInfo("enthalpy", Float.valueOf(enthalpy));
+        atomSetCollection.setAtomSetAuxiliaryInfo("enthalpy", Double.valueOf(enthalpy));
       if (gibbsEnergy != null)
-        atomSetCollection.setAtomSetAuxiliaryInfo("gibbsEnergy", Float.valueOf(gibbsEnergy));
+        atomSetCollection.setAtomSetAuxiliaryInfo("gibbsEnergy", Double.valueOf(gibbsEnergy));
       if (enthalpy != null && gibbsEnergy != null)
         atomSetCollection.setAtomSetName(" Enthalpy = " + enthalpy + " Gibbs Energy = " + gibbsEnergy);
       return;

Modified: trunk/Jmol/src/org/jmol/adapter/readers/xtal/CrystalReader.java
===================================================================
--- trunk/Jmol/src/org/jmol/adapter/readers/xtal/CrystalReader.java	2010-08-24 14:04:28 UTC (rev 14117)
+++ trunk/Jmol/src/org/jmol/adapter/readers/xtal/CrystalReader.java	2010-08-24 14:06:45 UTC (rev 14118)
@@ -692,7 +692,7 @@
   private void readEnergy() {
     line = TextFormat.simpleReplace(line, "( ", "(");
     String[] tokens = getTokens();
-    energy = new Double(Double.parseDouble(tokens[2]));
+    energy = Double.valueOf(Double.parseDouble(tokens[2]));
     setEnergy();
   }
 


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