Hi,
reading about 500 models from a XYZ file with load TRAJECTORY "file"
seems now to work. See output or attached picture:
FileManager.getAtomSetCollectionFromFile(d:\temp\data.xyz.gz)
FileManager opening d:\temp\data.xyz.gz
The Resolver thinks Xyz
openFile(d:\temp\data.xyz.gz): 45664 ms
reading 105861 atoms
ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false
1 models in this collection. Use getProperty "modelInfo" or getProperty
"auxiliaryInfo" to inspect them.
502 trajectory steps read
Default Van der Waals type for model set to Babel
105861 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic
bond creation
But it's not possible to jump to specific frame or model using the popup
menu or following scrip snippets:
frame 1.2; display (_H OR _He);
model 1.2; display (_H OR _He);
select 1.2; display (_H OR _He);
Jmol throws always following exception:
Exception in thread "QueueThread0"
java.lang.ArrayIndexOutOfBoundsException: 1
at org.jmol.bspt.Bspf.validate(Unknown Source)
at org.jmol.modelset.ModelCollection.initializeBspf(Unknown Source)
at org.jmol.modelset.ModelSet.setTrajectory(Unknown Source)
at org.jmol.modelset.ModelSet.getModelNumberIndex(Unknown Source)
at org.jmol.viewer.Viewer.getModelNumberIndex(Unknown Source)
at org.jmol.script.ScriptEvaluator.bitSetForModelFileNumber(Unknown
Source)
at org.jmol.script.ScriptEvaluator.atomExpression(Unknown Source)
at org.jmol.script.ScriptEvaluator.atomExpression(Unknown Source)
at org.jmol.script.ScriptEvaluator.select(Unknown Source)
at org.jmol.script.ScriptEvaluator.instructionDispatchLoop(Unknown
Source)
at org.jmol.script.ScriptEvaluator.evaluateCompiledScript(Unknown
Source)
at org.jmol.viewer.Viewer.evalStringWaitStatus(Unknown Source)
at
org.jmol.viewer.ScriptManager$ScriptQueueRunnable.runScript(Unknown Source)
at
org.jmol.viewer.ScriptManager$ScriptQueueRunnable.runNextScript(Unknown
Source)
at org.jmol.viewer.ScriptManager$ScriptQueueRunnable.run(Unknown
Source)
at java.lang.Thread.run(Thread.java:722)
Any ideas?
Kind regards,
Andreas
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