[Jmol-commits] SF.net SVN: jmol:[15128] trunk/Jmol/src/org/jmol/adapter/readers/xtal/ CrystalReader.java

[<pie...@us...>]

Revision: 15128
          http://jmol.svn.sourceforge.net/jmol/?rev=15128&view=rev
Author:   pierocanepa
Date:     2011-02-05 17:11:25 +0000 (Sat, 05 Feb 2011)

Log Message:
-----------
Fixed minor bugs into the CRYSTal class 

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

Modified: trunk/Jmol/src/org/jmol/adapter/readers/xtal/CrystalReader.java
===================================================================
--- trunk/Jmol/src/org/jmol/adapter/readers/xtal/CrystalReader.java	2011-02-05 17:07:26 UTC (rev 15127)
+++ trunk/Jmol/src/org/jmol/adapter/readers/xtal/CrystalReader.java	2011-02-05 17:11:25 UTC (rev 15128)
@@ -227,11 +227,11 @@
     if (line.startsWith(" TOTAL ATOMIC CHARGES"))
       return readTotalAtomicCharges();
 
-    if (addVibrations && line.indexOf("EIGENVALUES (EV) OF THE MASS") >= 0
+    if (addVibrations && line.contains(isVersion3 ? "EIGENVALUES (EV) OF THE MASS": "EIGENVALUES (EIGV) OF THE MASS") 
         || line.indexOf("LONGITUDINAL OPTICAL (LO)") >= 0) {
       if (vInputCoords != null)
         processInputCoords();
-      isLongMode = (line.indexOf("LONGITUDINAL OPTICAL (LO)") >= 0);
+     isLongMode = (line.indexOf("LONGITUDINAL OPTICAL (LO)") >= 0);
       return readFrequencies();
     }
 
@@ -830,9 +830,11 @@
      41-  43    0.9004E-06    208.2551    6.2433 (F1U)    244.7   10.821   0.3244
    */
   private boolean readFrequencies() throws Exception {
+    
     energy = null; // don't set energy for these models
     discardLinesUntilContains("MODES");
-    boolean haveIntensities = (line.indexOf("INTENS") >= 0);
+    // This line is always there
+    boolean haveIntensities = (line.indexOf("INTENS") >= 0);  
     readLine();
     List<String[]> vData = new ArrayList<String[]>();
     int freqAtomCount = atomCount;
@@ -840,7 +842,7 @@
       int i0 = parseInt(line.substring(1, 5));
       int i1 = parseInt(line.substring(6, 10));
       String irrep = (isLongMode ? line.substring(48, 51) : line.substring(49,
-          52)).trim();
+       52)).trim();
       String intens = (!haveIntensities ? "not available" : 
         (isLongMode ? line.substring(53, 61) 
             : line.substring(59, 69).replace(')', ' ')).trim());


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