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Re: Siena-2005 Computing School

• To: compcomm-l@iucr.org
• Subject: Re: Siena-2005 Computing School
• From: David Brown <idbrown@mcmaster.ca>
• Date: Wed, 14 Jan 2004 11:33:13 -0500
• In-Reply-To: <20040114124254.158E2AC1@platon.chem.uu.nl>
• References: <20040114124254.158E2AC1@platon.chem.uu.nl>

Dear Ton,

    The computing school program looks good.  I have only a couple of 
small comments. 

The session 'Statistical treatment of errors' should be called 
'statistical treatment of uncertainties'.  Errors are not things that 
can be usefully treated in a statistical manner, but uncertainties are 
and these are what we generally deal with.  For example, lattice 
paramters are often quoted with very small standard uncertainties but 
include errors that are orders of magnitude larger.

The second point is that the session on diffuse scattering should 
include a mention of the use of pair distribution functions for 
unravelling short range order in crystals.  A good example can be found 
in JACS 2002, 124, 10157-62.  This is an approach that goes beyond the 
Rietveld refinement and includes all the diffuse scattering as well as 
the Bragg reflections.  Its computing requirements are quite different 
and deserve a mention.

David Brown



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