Revision: 18259
http://sourceforge.net/p/jmol/code/18259
Author: hansonr
Date: 2013-05-28 15:52:31 +0000 (Tue, 28 May 2013)
Log Message:
-----------
___JmolVersion="13.1.16_dev_2013.05.28c"
bug fix: Gaussian reader not splitting MO set by model
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
2013-05-28 15:07:45 UTC (rev 18258)
+++ trunk/Jmol/src/org/jmol/adapter/readers/quantum/GaussianReader.java
2013-05-28 15:52:31 UTC (rev 18259)
@@ -77,7 +77,9 @@
private int equivalentAtomSets = 0;
private int stepNumber;
+ private int moModelSet = -1;
+
/**
* Reads a Collection of AtomSets from a BufferedReader.
*
@@ -516,8 +518,10 @@
tokens = getTokens();
if (tokens.length != nThisLine)
tokens = getStrings(line, nThisLine, 10);
- for (int i = 0; i < nThisLine; i++)
+ for (int i = 0; i < nThisLine; i++) {
mos[i].put("energy", Float.valueOf(Parser.fVal(tokens[i])));
+ System.out.println(i + " gaussian energy " + mos[i].get("energy"));
+ }
continue;
} else if (line.length() < 21
|| (line.charAt(5) != ' ' && !Character.isDigit(line.charAt(5)))) {
@@ -546,7 +550,8 @@
}
}
addMOData(nThisLine, data, mos);
- setMOData(false); // perhaps in the future we might change this to TRUE
+ setMOData(moModelSet != atomSetCollection.getAtomSetCount());
+ moModelSet = atomSetCollection.getAtomSetCount();
}
/* SAMPLE FREQUENCY OUTPUT */
Modified: trunk/Jmol/src/org/jmol/viewer/Jmol.properties
===================================================================
--- trunk/Jmol/src/org/jmol/viewer/Jmol.properties 2013-05-28 15:07:45 UTC
(rev 18258)
+++ trunk/Jmol/src/org/jmol/viewer/Jmol.properties 2013-05-28 15:52:31 UTC
(rev 18259)
@@ -9,8 +9,9 @@
# The quotes above look odd for a parameter file, but they are
# important for the JavaScript version of Jmol.
-___JmolVersion="13.1.16_dev_2013.05.28b"
+___JmolVersion="13.1.16_dev_2013.05.28c"
+bug fix: Gaussian reader not splitting MO set by model
bug fix: polyhedron reading from state
bug fix: connect delete not saved in state
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