[Jmol-commits] SF.net SVN: jmol:[15207] branches/v12_0/Jmol/src/org/jmol/adapter/readers/ quantum/SpartanSmolReader.java

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

Revision: 15207
          http://jmol.svn.sourceforge.net/jmol/?rev=15207&view=rev
Author:   hansonr
Date:     2011-02-19 20:25:27 +0000 (Sat, 19 Feb 2011)

Log Message:
-----------
Spartan

Modified Paths:
--------------
    branches/v12_0/Jmol/src/org/jmol/adapter/readers/quantum/SpartanSmolReader.java

Modified: branches/v12_0/Jmol/src/org/jmol/adapter/readers/quantum/SpartanSmolReader.java
===================================================================
--- branches/v12_0/Jmol/src/org/jmol/adapter/readers/quantum/SpartanSmolReader.java	2011-02-19 19:44:33 UTC (rev 15206)
+++ branches/v12_0/Jmol/src/org/jmol/adapter/readers/quantum/SpartanSmolReader.java	2011-02-19 20:25:27 UTC (rev 15207)
@@ -36,11 +36,13 @@
 public class SpartanSmolReader extends SpartanInputReader {
 
   private boolean iHaveModelStatement = false;
+  private boolean espCharges;
 
   boolean isCompoundDocument = false;
   protected void initializeReader() throws Exception {
     modelName = "Spartan file";
     isCompoundDocument = (readLine().indexOf("Compound Document File Directory") >= 0);
+    espCharges = checkFilter("ESPCHARGES");    
   }
 
   protected boolean checkLine() throws Exception {
@@ -91,7 +93,7 @@
         }
         if (title != null)
           atomSetCollection.setAtomSetName(title);
-        setProperties();
+        setCharges();
         if (checkFilter("INPUT")) {
           continuing = false;
           return false;
@@ -198,18 +200,15 @@
   
   
   private boolean haveCharges;
-  
-  private void setProperties() {
+
+  private void setCharges() {
     if (haveCharges || atomSetCollection.getAtomCount() == 0)
       return;
-    if (checkFilter("ESPCHARGES"))
-      haveCharges = atomSetCollection.setAtomSetCollectionPartialCharges("ESPCHARGES");
-    if (!haveCharges && !atomSetCollection
-        .setAtomSetCollectionPartialCharges("MULCHARGES"))
-      haveCharges = atomSetCollection.setAtomSetCollectionPartialCharges("Q1_CHARGES");
-    if (!haveCharges)
-      atomSetCollection.setAtomSetCollectionPartialCharges("ESPCHARGES");
-    haveCharges = true;
+    haveCharges = (espCharges && atomSetCollection.setAtomSetCollectionPartialCharges("ESPCHARGES")
+        || atomSetCollection.setAtomSetCollectionPartialCharges("MULCHARGES")
+        || atomSetCollection.setAtomSetCollectionPartialCharges("Q1_CHARGES")
+        || atomSetCollection.setAtomSetCollectionPartialCharges("ESPCHARGES")
+        );
   }
   
   private void readProperties() throws Exception {
@@ -219,7 +218,7 @@
     }
     spartanArchive.readProperties();
     readLine();
-    setProperties();
+    setCharges();
   }
   
   private int getModelNumber() {


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