Revision: 18607
http://sourceforge.net/p/jmol/code/18607
Author: hansonr
Date: 2013-08-20 18:23:45 +0000 (Tue, 20 Aug 2013)
Log Message:
-----------
___JmolVersion="13.2.4_dev_2013.08.20b"
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
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 18:17:22 UTC (rev 18606)
+++ branches/v13_2/Jmol/src/org/jmol/adapter/readers/quantum/GamessReader.java
2013-08-20 18:23:45 UTC (rev 18607)
@@ -41,10 +41,11 @@
abstract protected void readAtomsInBohrCoordinates() throws Exception;
protected void readEnergy() {
- String[] tokens = getTokens();
- if (!tokens[1].equals("ENERGY") || tokens.length < 4)
+ // ... ENERGY IS or ... ENERGY =
+ String[] tokens = getTokensStr(line.substring(line.indexOf("ENERGY")));
+ if (tokens.length < 3)
return;
- String strEnergy = tokens[3];
+ String strEnergy = tokens[2];
float e = parseFloatStr(strEnergy);
if (!Float.isNaN(e))
atomSetCollection.setAtomSetEnergy(strEnergy, e);
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 18:17:22 UTC (rev 18606)
+++
branches/v13_2/Jmol/src/org/jmol/adapter/readers/quantum/GamessUSReader.java
2013-08-20 18:23:45 UTC (rev 18607)
@@ -91,7 +91,8 @@
@Override
protected boolean checkLine() throws Exception {
boolean isBohr;
- if (line.indexOf("FINAL ENERGY IS") >= 0 || line.indexOf("TOTAL ENERGY =
") >= 0)
+ if (line.indexOf("FINAL ENERGY IS") >= 0 || line.indexOf("TOTAL ENERGY =
") >= 0
+ || line.indexOf("FINAL RHF ENERGY IS") >= 0)
readEnergy();
if (line.indexOf("BASIS OPTIONS") >= 0){
readBasisInfo();
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