[Jmol-commits] SF.net SVN: jmol:[14248] trunk/Jmol/src/org/jmol

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

Revision: 14248
          http://jmol.svn.sourceforge.net/jmol/?rev=14248&view=rev
Author:   hansonr
Date:     2010-09-06 01:31:44 +0000 (Mon, 06 Sep 2010)

Log Message:
-----------
version=12.1.10_dev # new feature: Spartan reader filter "ESPCHARGES" for ESP charges, if available, instead of Mulliken charges

Modified Paths:
--------------
    trunk/Jmol/src/org/jmol/adapter/readers/quantum/SpartanSmolReader.java
    trunk/Jmol/src/org/jmol/adapter/smarter/AtomSetCollection.java
    trunk/Jmol/src/org/jmol/viewer/Jmol.properties

Modified: trunk/Jmol/src/org/jmol/adapter/readers/quantum/SpartanSmolReader.java
===================================================================
--- trunk/Jmol/src/org/jmol/adapter/readers/quantum/SpartanSmolReader.java	2010-09-06 01:18:44 UTC (rev 14247)
+++ trunk/Jmol/src/org/jmol/adapter/readers/quantum/SpartanSmolReader.java	2010-09-06 01:31:44 UTC (rev 14248)
@@ -194,7 +194,10 @@
       return;
     }
     spartanArchive.readProperties();
-    if (!atomSetCollection
+    boolean haveCharges = false;
+    if (filter != null && filter.toLowerCase().indexOf("espcharges") >= 0)
+      haveCharges = atomSetCollection.setAtomSetCollectionPartialCharges("ESPCHARGES");
+    if (!haveCharges && !atomSetCollection
         .setAtomSetCollectionPartialCharges("MULCHARGES"))
       atomSetCollection.setAtomSetCollectionPartialCharges("Q1_CHARGES");
     Float n = (Float) atomSetCollection

Modified: trunk/Jmol/src/org/jmol/adapter/smarter/AtomSetCollection.java
===================================================================
--- trunk/Jmol/src/org/jmol/adapter/smarter/AtomSetCollection.java	2010-09-06 01:18:44 UTC (rev 14247)
+++ trunk/Jmol/src/org/jmol/adapter/smarter/AtomSetCollection.java	2010-09-06 01:31:44 UTC (rev 14248)
@@ -1145,9 +1145,9 @@
       return false;
     }
     List<Float> atomData = (List<Float>) atomSetCollectionAuxiliaryInfo.get(auxKey);
-    for (int i = atomData.size(); --i >= 0;) {
+    for (int i = atomData.size(); --i >= 0;)
       atoms[i].partialCharge = atomData.get(i).floatValue();
-    }
+    Logger.info("Setting partial charges type " + auxKey);
     return true;
   }
   

Modified: trunk/Jmol/src/org/jmol/viewer/Jmol.properties
===================================================================
--- trunk/Jmol/src/org/jmol/viewer/Jmol.properties	2010-09-06 01:18:44 UTC (rev 14247)
+++ trunk/Jmol/src/org/jmol/viewer/Jmol.properties	2010-09-06 01:31:44 UTC (rev 14248)
@@ -3,6 +3,7 @@
 
 version=12.1.10_dev
 
+# new feature: Spartan reader filter "ESPCHARGES" for ESP charges, if available, instead of Mulliken charges
 # color structure for carbohydrate fails
 # new feature: reset SPIN
 # new feature: set slabRange 5.0 -- a zoom-independent slabbing plane


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