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Subject:

Re: New restraints, same name

From:

Garib N Murshudov <[log in to unmask]>

Reply-To:

Garib N Murshudov <[log in to unmask]>

Date:

Tue, 24 Jan 2012 21:40:20 +0000

Content-Type:

text/plain

Parts/Attachments:

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text/plain (25 lines)

As far as I understand complication arises from complexity of model building programs. You may have many coordinate sets (not necessarily with same space group or even related ones, you may have many electron maps, they may be related to one or many coordinate sets). Ligand name that is valid for one set may not be valid for another set. Only way I see with my limited understanding of the problem is to have dictionary attached to each coordinate set or related coordinate sets. In some sense similar to namespaces. 


Regards
Garib



On 24 Jan 2012, at 20:46, Ed Pozharski wrote:

> On Tue, 2012-01-24 at 15:26 -0500, Kendall Nettles wrote:
>> That didn't come out right. What I meant to say was that he are often
>> comparing structures from a series of closely related compounds. 
> 
> But isn't it true that non-identical compounds should have different
> names?  Paul also refers to refinement (i.e. when dictionary is needed),
> not comparison (the latter should be fine with identical names).
> 
> Cheers,
> 
> Ed.
> 
> -- 
> Oh, suddenly throwing a giraffe into a volcano to make water is crazy?
>                                               Julian, King of Lemurs

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