[Jmol-commits] SF.net SVN: jmol:[16474] branches/v12_2/Jmol/src/org/jmol

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

Revision: 16474
          http://jmol.svn.sourceforge.net/jmol/?rev=16474&view=rev
Author:   hansonr
Date:     2011-11-15 15:24:26 +0000 (Tue, 15 Nov 2011)
Log Message:
-----------
version=12.2.6_dev

# bug fix: MO HOMO not set properly when using LUMO = "lowest E > 0" (GAMESS-US reader)

Modified Paths:
--------------
    branches/v12_2/Jmol/src/org/jmol/script/ScriptEvaluator.java
    branches/v12_2/Jmol/src/org/jmol/viewer/Jmol.properties

Modified: branches/v12_2/Jmol/src/org/jmol/script/ScriptEvaluator.java
===================================================================
--- branches/v12_2/Jmol/src/org/jmol/script/ScriptEvaluator.java	2011-11-15 14:45:15 UTC (rev 16473)
+++ branches/v12_2/Jmol/src/org/jmol/script/ScriptEvaluator.java	2011-11-15 15:24:26 UTC (rev 16474)
@@ -16190,20 +16190,22 @@
           Float f;
           for (int i = 0; i < nOrb; i++) {
             Map<String, Object> mo = mos.get(i);
-            f = (Float) mo.get("occupancy");
-            if (f != null) {
+            if ((f = (Float) mo.get("occupancy")) != null) {
               if (f.floatValue() == 0) {
+                // go for LUMO = first unoccupied
                 moNumber = i;
                 break;
               }
-            } else if ((f = (Float) mo.get("energy")) == null) {
-              break;
-            }
-            if (f.floatValue() > 0) {
-              // go for HOMO = highest non-negative
-              moNumber = i;
               continue;
+            } else if ((f = (Float) mo.get("energy")) != null) {
+              if (f.floatValue() > 0) {
+                // go for LUMO = first positive
+                moNumber = i;
+                break;
+              }
+              continue;
             }
+            break;
           }
           if (moNumber < 0)
             error(ERROR_moOccupancy);

Modified: branches/v12_2/Jmol/src/org/jmol/viewer/Jmol.properties
===================================================================
--- branches/v12_2/Jmol/src/org/jmol/viewer/Jmol.properties	2011-11-15 14:45:15 UTC (rev 16473)
+++ branches/v12_2/Jmol/src/org/jmol/viewer/Jmol.properties	2011-11-15 15:24:26 UTC (rev 16474)
@@ -4,6 +4,7 @@
 
 version=12.2.6_dev
 
+# bug fix: MO HOMO not set properly when using LUMO = "lowest E > 0" (GAMESS-US reader)
 # bug fix: zSlab settings not stored properly in parameters; should have default zSlab = 50
 
 # ------------------------------------------------------------------------------

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