Revision: 20439
http://sourceforge.net/p/jmol/code/20439
Author: hansonr
Date: 2015-04-07 17:10:32 +0000 (Tue, 07 Apr 2015)
Log Message:
-----------
Jmol.___JmolVersion="14.3.13_2015.04.07"
bug fix: Molden reader broken for Dalton2015 version
Modified Paths:
--------------
trunk/Jmol/src/org/jmol/adapter/readers/quantum/MoldenReader.java
trunk/Jmol/src/org/jmol/quantum/MOCalculation.java
Modified: trunk/Jmol/src/org/jmol/adapter/readers/quantum/MoldenReader.java
===================================================================
--- trunk/Jmol/src/org/jmol/adapter/readers/quantum/MoldenReader.java
2015-04-07 16:55:48 UTC (rev 20438)
+++ trunk/Jmol/src/org/jmol/adapter/readers/quantum/MoldenReader.java
2015-04-07 17:10:32 UTC (rev 20439)
@@ -419,6 +419,8 @@
if (line.length() > 3 && "5D 6D 7F 10 9G 15 11
21".indexOf(line.substring(1,3)) >= 0) {
if (orbitalType.indexOf(line) >= 0)
return true;
+ if (line.indexOf("G") >= 0 || line.indexOf("H") >= 0 ||
line.indexOf("I") >= 0)
+ appendLoadNote("Unsupported orbital type ignored: " + line);
orbitalType += line;
Logger.info("Orbital type set to " + orbitalType);
fixOrbitalType();
Modified: trunk/Jmol/src/org/jmol/quantum/MOCalculation.java
===================================================================
--- trunk/Jmol/src/org/jmol/quantum/MOCalculation.java 2015-04-07 16:55:48 UTC
(rev 20438)
+++ trunk/Jmol/src/org/jmol/quantum/MOCalculation.java 2015-04-07 17:10:32 UTC
(rev 20439)
@@ -285,6 +285,8 @@
private int nGaussians;
private boolean doShowShellType;
+
+ private String warned;
private void processShell(int iShell) {
int lastAtom = atomIndex;
@@ -323,7 +325,13 @@
addData10F();
break;
default:
- Logger.warn(" Unsupported basis type for atomno=" + (atomIndex + 1) + ":
" + QS.getQuantumShellTag(basisType));
+ if (warned == null)
+ warned = "";
+ String key = "=" + (atomIndex + 1) + ": ";
+ if (warned.indexOf(key) < 0) {
+ warned += key;
+ Logger.warn(" Unsupported basis type for atomno" + key +
QS.getQuantumShellTag(basisType));
+ }
break;
}
}
This was sent by the SourceForge.net collaborative development platform, the
world's largest Open Source development site.
------------------------------------------------------------------------------
BPM Camp - Free Virtual Workshop May 6th at 10am PDT/1PM EDT
Develop your own process in accordance with the BPMN 2 standard
Learn Process modeling best practices with Bonita BPM through live exercises
http://www.bonitasoft.com/be-part-of-it/events/bpm-camp-virtual- event?utm_
source=Sourceforge_BPM_Camp_5_6_15&utm_medium=email&utm_campaign=VA_SF
_______________________________________________
Jmol-commits mailing list
Jmol-commits@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/jmol-commits
