Re: [sdpd] Recent Congress and comiing ones about SDPD

[Jon Wright <wright...@esrf.fr>]

Robin Shirley wrote:

>Thus, while people don't collect multi-environment/multi-texture
>datasets routinely and store them in some standard format (i.e. more
>predictable than an idiosyncratic portmanteau CIF file), there won't be
>sufficient of a constituency for indexing software authors to write for.
>

If you were going to exploit anisotropic peak broadening for indexing 
also (in principle it could help) then the things you might want to list 
in an input file would be the position, intensity and width of a peak. 
Most peak fitting programs already write this out. Then for the 
anisotropic thermal expansion, texture, cation substitutions etc which 
might also be used - you'd want to read in a series of datafiles and 
something telling you what they are (differing in intensities, or 
positions, or widths, or some combination of the three). In practice 
it's more normal for standardisation to reflect standard practices, 
rather than to standardise before the methods are implemented (how many 
compliant C++ compilers are available now?). Seems like anyone who has 
the resources to write a program using this kind of information will get 
to define the standard format for the future, and we should be grateful 
to them for doing it. Interconverting file formats remains much easier 
the indexing!

Cheers,

Jon


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