[Jmol-commits] SF.net SVN: jmol:[17399] trunk/Jmol/src/org/jmol

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

Revision: 17399
          http://jmol.svn.sourceforge.net/jmol/?rev=17399&view=rev
Author:   hansonr
Date:     2012-07-22 01:14:24 +0000 (Sun, 22 Jul 2012)
Log Message:
-----------
___version=13.0.RC2

new feature: Gaussian log reading of Natural Transition Orbitals

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

Modified: trunk/Jmol/src/org/jmol/adapter/readers/quantum/GaussianReader.java
===================================================================
--- trunk/Jmol/src/org/jmol/adapter/readers/quantum/GaussianReader.java	2012-07-22 00:52:47 UTC (rev 17398)
+++ trunk/Jmol/src/org/jmol/adapter/readers/quantum/GaussianReader.java	2012-07-22 01:14:24 UTC (rev 17399)
@@ -173,7 +173,8 @@
       return true;
     }
     if (line.indexOf("Molecular Orbital Coefficients") >= 0 
-        || line.indexOf("Natural Orbital Coefficients") >= 0) {
+        || line.indexOf("Natural Orbital Coefficients") >= 0
+        || line.indexOf("Natural Transition Orbitals") >= 0) {
       if (!filterMO())
         return true;
       readMolecularOrbitals();
@@ -403,7 +404,7 @@
     Map<String, Object>[] mos = ArrayUtil.createArrayOfHashtable(5);
     List<String>[] data = ArrayUtil.createArrayOfArrayList(5);
     int nThisLine = 0;
-    boolean isNOtype = line.contains("Natural"); //gfprint pop(full,NO)
+    boolean isNOtype = line.contains("Natural Orbital"); //gfprint pop(full,NO)
     while (readLine() != null && line.toUpperCase().indexOf("DENS") < 0) {
       String[] tokens;
       if (line.indexOf("                    ") == 0) {

Modified: trunk/Jmol/src/org/jmol/viewer/Jmol.properties
===================================================================
--- trunk/Jmol/src/org/jmol/viewer/Jmol.properties	2012-07-22 00:52:47 UTC (rev 17398)
+++ trunk/Jmol/src/org/jmol/viewer/Jmol.properties	2012-07-22 01:14:24 UTC (rev 17399)
@@ -9,6 +9,7 @@
 
 ___version=13.0.RC2
 
+new feature: Gaussian log reading of Natural Transition Orbitals
 new feature: isosurface MOVE [[...matrix4f...]]  moves/rotates an isosurface (for the state)
 
 bug fix: isosurface moved by atom connection not saved correctly in state

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