Revision: 18600
http://sourceforge.net/p/jmol/code/18600
Author: hansonr
Date: 2013-08-20 04:14:11 +0000 (Tue, 20 Aug 2013)
Log Message:
-----------
___JmolVersion="13.2.4_dev_2013.08.19"
bug fix: GAMESS reader not reading energies
Modified Paths:
--------------
branches/v13_2/Jmol/src/org/jmol/adapter/readers/quantum/GamessReader.java
branches/v13_2/Jmol/src/org/jmol/adapter/readers/quantum/GamessUSReader.java
branches/v13_2/Jmol/src/org/jmol/viewer/Jmol.properties
Modified:
branches/v13_2/Jmol/src/org/jmol/adapter/readers/quantum/GamessReader.java
===================================================================
--- branches/v13_2/Jmol/src/org/jmol/adapter/readers/quantum/GamessReader.java
2013-08-20 03:06:28 UTC (rev 18599)
+++ branches/v13_2/Jmol/src/org/jmol/adapter/readers/quantum/GamessReader.java
2013-08-20 04:14:11 UTC (rev 18600)
@@ -40,6 +40,16 @@
abstract protected void readAtomsInBohrCoordinates() throws Exception;
+ protected void readEnergy() {
+ String[] tokens = getTokens();
+ if (!tokens[1].equals("ENERGY") || tokens.length < 4)
+ return;
+ String strEnergy = tokens[3];
+ float e = parseFloatStr(strEnergy);
+ if (!Float.isNaN(e))
+ atomSetCollection.setAtomSetEnergy(strEnergy, e);
+ }
+
protected void readGaussianBasis(String initiator, String terminator) throws
Exception {
JmolList<String[]> gdata = new JmolList<String[]>();
gaussianCount = 0;
Modified:
branches/v13_2/Jmol/src/org/jmol/adapter/readers/quantum/GamessUSReader.java
===================================================================
---
branches/v13_2/Jmol/src/org/jmol/adapter/readers/quantum/GamessUSReader.java
2013-08-20 03:06:28 UTC (rev 18599)
+++
branches/v13_2/Jmol/src/org/jmol/adapter/readers/quantum/GamessUSReader.java
2013-08-20 04:14:11 UTC (rev 18600)
@@ -91,6 +91,8 @@
@Override
protected boolean checkLine() throws Exception {
boolean isBohr;
+ if (line.indexOf("FINAL ENERGY IS") >= 0 || line.indexOf("TOTAL ENERGY =
") >= 0)
+ readEnergy();
if (line.indexOf("BASIS OPTIONS") >= 0){
readBasisInfo();
return true;
Modified: branches/v13_2/Jmol/src/org/jmol/viewer/Jmol.properties
===================================================================
--- branches/v13_2/Jmol/src/org/jmol/viewer/Jmol.properties 2013-08-20
03:06:28 UTC (rev 18599)
+++ branches/v13_2/Jmol/src/org/jmol/viewer/Jmol.properties 2013-08-20
04:14:11 UTC (rev 18600)
@@ -11,6 +11,7 @@
___JmolVersion="13.2.4_dev_2013.08.19"
+bug fix: GAMESS reader not reading energies
bug fix: TRY failure in a load command followed by a successful load
having a loadScript will pop past the second TRY and crash Jmol
bug fix: translation not read from state
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