Bob,
Jmol still seems to crash with write pointgroup draw on these three
examples (11.6.12_dev application): twistane, N2O4 and p-dibromobenzene.
Other examples of D2h symmetry also give the same problem.
Dean
On Wed, Aug 27, 2008 at 10:41 AM, Robert Hanson <[EMAIL PROTECTED]> wrote:
> Dean, that fix is checked in -- problem for any case where there is no
> principal axis.
>
>
>
> On Fri, Aug 22, 2008 at 9:52 PM, Dean Johnston <[EMAIL PROTECTED]>wrote:
>
>> OK, it's working much better, but a few obscure errors with my test set
>> (this is with both 11.6.RC10-applet, and 11.6.RC11_dev-application).
>>
>> *D2* (twistane): correctly identifies point group, but crashes on write
>> pointgroup draw
>> *D2h* (N2O4): correctly identifies point group, but crashes on write
>> pointgroup draw
>> *D2h* (p-dibromobenzene): correctly identifies point group, but crashes
>> on write pointgroup draw
>>
>> It must be a point group specific thing, because a lower symmetry (C2)
>> version of my twistane structure works just fine.
>>
>> BTW, I love the getProperty pointGroupInfo. Thanks Bob!
>>
>> Dean
>>
>>
>>
>> On Fri, Aug 22, 2008 at 10:01 AM, Robert Hanson <[EMAIL PROTECTED]>wrote:
>>
>>> found it -- Nico, let's get RC10 out so Dean can test it.
>>>
>>> Bob
>>>
>>>
>>>
>>> On Thu, Aug 21, 2008 at 11:21 PM, Dean Johnston <[EMAIL PROTECTED]>wrote:
>>>
>>>> This (the write pointgroup draw command) still isn't working for me
>>>> (RC9 and RC10). Not sure what is going on.
>>>>
>>>> Dean
>>>>
>>>>
>>>> On Wed, Aug 20, 2008 at 2:18 AM, Robert Hanson <[EMAIL PROTECTED]>wrote:
>>>>
>>>>> fixed and, sure, why not...
>>>>>
>>>>> getProperty pointGroupInfo
>>>>>
>>>>> print getProperty("pointgroupInfo.principalAxis")
>>>>>
>>>>> etc.
>>>>>
>>>>>
>>>>> On Tue, Aug 19, 2008 at 11:17 PM, Dean Johnston <[EMAIL PROTECTED]
>>>>> > wrote:
>>>>>
>>>>>> Bob,
>>>>>>
>>>>>> "write pointgroup draw" gives the following error (for 11.6.RC8):
>>>>>>
>>>>>> Exception in thread "QueueThread0" java.lang.NullPointerException
>>>>>> at org.jmol.symmetry.PointGroup.getInfo(Unknown Source)
>>>>>> at org.jmol.symmetry.Symmetry.getPointGroupInfo(Unknown Source)
>>>>>> at
>>>>>> org.jmol.modelset.ModelSet.calculatePointGroupForFirstModel(Unknown
>>>>>> Source)
>>>>>> at org.jmol.modelset.ModelSet.getPointGroupAsString(Unknown
>>>>>> Source)
>>>>>> at org.jmol.viewer.Viewer.getPointGroupAsString(Unknown Source)
>>>>>> at org.jmol.viewer.Eval.write(Unknown Source)
>>>>>> at org.jmol.viewer.Eval.instructionDispatchLoop(Unknown Source)...
>>>>>>
>>>>>> Unrelated question: is there (or will there be) a getPropertycommand to
>>>>>> retrieve information about symmetry elements? (I can grab them
>>>>>> using show pointgroup, but getProperty would be nice).
>>>>>>
>>>>>> Dean
>>>>>>
>>>>>>
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>>>>>>
>>>>>
>>>
>>
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>
>
> --
> Robert M. Hanson
> Professor of Chemistry
> St. Olaf College
> Northfield, MN
> http://www.stolaf.edu/people/hansonr
>
>
> If nature does not answer first what we want,
> it is better to take what answer we get.
>
> -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
>
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