Revision: 21681
http://sourceforge.net/p/jmol/code/21681
Author: hansonr
Date: 2017-07-27 20:51:53 +0000 (Thu, 27 Jul 2017)
Log Message:
-----------
Jmol.___JmolVersion="14.20.4"
bug fix: SpartanSMOL reader for iSpartan files does not read charges or
vibrational mode data
Modified Paths:
--------------
trunk/Jmol/src/org/jmol/adapter/readers/spartan/SpartanSmolReader.java
Modified: trunk/Jmol/src/org/jmol/adapter/readers/spartan/SpartanSmolReader.java
===================================================================
--- trunk/Jmol/src/org/jmol/adapter/readers/spartan/SpartanSmolReader.java
2017-07-27 13:42:02 UTC (rev 21680)
+++ trunk/Jmol/src/org/jmol/adapter/readers/spartan/SpartanSmolReader.java
2017-07-27 20:51:53 UTC (rev 21681)
@@ -44,6 +44,7 @@
private boolean isCompoundDocument;
private boolean inputOnly;
private boolean espCharges;
+ private boolean natCharges;
private boolean isInputFirst;
private boolean iHaveNewDir;
@@ -52,7 +53,8 @@
isCompoundDocument = (rd()
.indexOf("Compound Document File Directory") >= 0);
inputOnly = checkFilterKey("INPUT");
- espCharges = !checkFilterKey("MULLIKEN"); // changed default in Jmol
12.1.41, 12.0.38
+ natCharges = checkFilterKey("NATCHAR");
+ espCharges = !natCharges && !checkFilterKey("MULLIKEN"); // changed
default in Jmol 12.1.41, 12.0.38
}
@@ -256,6 +258,7 @@
return;
haveCharges = (espCharges
&& asc.setAtomSetCollectionPartialCharges("ESPCHARGES")
+ || natCharges && asc.setAtomSetCollectionPartialCharges("NATCHARGES")
|| asc.setAtomSetCollectionPartialCharges("MULCHARGES")
|| asc.setAtomSetCollectionPartialCharges("Q1_CHARGES") || asc
.setAtomSetCollectionPartialCharges("ESPCHARGES"));
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