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Re: CIF dictionary for Restraints and constraints
- To: Distribution list of the IUCr COMCIFS Core Dictionary Maintenance Group <coredmg@iucr.org>
- Subject: Re: CIF dictionary for Restraints and constraints
- From: David Brown <idbrown@mcmaster.ca>
- Date: Thu, 14 Jan 2010 13:47:31 -0500
- In-Reply-To: <20100114173717.GD8742@emerald.iucr.org>
- References: <4B4DE94B.8060005@mcmaster.ca><20100114173717.GD8742@emerald.iucr.org>
Dear Brian, Thanks for running the restraints dictionariy through vcif. I was hoping you would do this. Someday I will have to work out how to use vcif myself.. We will take note of your comments. There is one that needs an immediate comment to avoid unnecessary confusion. Brian wrote: I note the use of 'esd' and 'estimated standard deviation', where the core dictionary has systematically replaced such phrases with 'standard uncertainty'. Response: Apart from type_coonditions where I failed to notice that 'su' is a legitimate value (or I would have used it), the use of 'esd' is deliberate, since in these cases it does not refers to the standard uncertinaty but to the estimated standard deviation between a set of values and their average. The ambiguity between these two definitions of esd was what led to the adoption of su to describe experimental uncertainty, so that we can now use esd as a statistical term in the way it was intended.David |
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- CIF dictionary for Restraints and constraints (David Brown)
- Re: CIF dictionary for Restraints and constraints (Brian McMahon)
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