This information is very helpful, thank you Bob.
Dave
On 15 April 2013 00:57, Robert Hanson <hans...@stolaf.edu> wrote:
> Actually, that should work, provided your CIF file shows bond distances to
> the A set. The file I use for testing only has bond information to one of
> the alternatives.
>
> You might use the load filter and then, if it comes back without bonds,
> issue
>
> connect auto
>
> This should connect atoms based on distance ranges.
>
>
>
>
> On Sun, Apr 14, 2013 at 6:49 PM, Robert Hanson <hans...@stolaf.edu> wrote:
>
>> CIF disorder sets are very complex and, I think, somewhat ambiguous. You
>> might try a load filter for alternative A:
>>
>> load xxx.cif filter "%A"
>>
>> ah, but that does not work. OK there must be a bug there. I will look
>> into it.
>>
>>
>>
>>
>> On Sun, Apr 14, 2013 at 3:31 AM, N David Brown <hubd...@gmail.com> wrote:
>>
>>> I've got a CIF with substitutional disorder.
>>>
>>> The alternative atom A' for the disorder site is loaded by Jmol into the
>>> same JmolMolecule instance as the rest of the structure. However, A' has no
>>> bonds to the rest of the molecule.
>>>
>>> I need to split out A' into its own JmolMolecule so it's guaranteed that
>>> each JmolMolecule in the viewer is a connected graph (there's an edge path
>>> from every vertex in the molecule to every other).
>>>
>>> Is there a neat way to achieve this? I'm hoping to avoid re-importing as
>>> e.g. a generated MOL string since this will use useful CIF information like
>>> the unit cell parameters.
>>>
>>> Cheers,
>>>
>>> Dave
>>>
>>>
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>>
>>
>> --
>> Robert M. Hanson
>> Larson-Anderson Professor of Chemistry
>> Chair, Chemistry Department
>> 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
>>
>>
>
>
> --
> Robert M. Hanson
> Larson-Anderson Professor of Chemistry
> Chair, Chemistry Department
> 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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apps and a phenomenal toolset for data science. Developers can use
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