Re: [sdpd] The (small) budget makes the law

["L. Cranswick" <L.M.D.Cranswick...@dl.ac.uk>]

Robin is not being a party pooper here - as I am mainly
referring to "setup" times - not "running" times.

If you have to take 60 minutes setting up the internals
of a program to start using it (getting file formats
and input files in a kosher state) - this is taking away
time that could be used working and thinking about the
problem.  5 to 40 years ago(?) - spending this long
setup time may not have been a worry.   But given how 
people are becoming increasing time limited - setup times
can be a serious problem as many people can only
now "do science" in between spare moments they can
escape from administration and other paperwork(?)

Thus I would still say that with XFIT/Crysfire/Chekcell -
the "setup" time to start using it is in minutes.
Though solving the problem of indexing the cell
could be hours/days/weeks/months.

Lachlan.

> 
> re Lachlan's reply (Mon, 23 Oct 2000 23:10:49) to Armel...
> 
> >    - How many time for indexing ?
> 
> A few minutes to setup for peak profiling in XFIT:
> 
>    http://www.ccp14.ac.uk/solution/powder_structure_solution_pathways/cimetidine_xfit.html
> 
> Less than a minute setup time to start using Crysfire and Chekcell 
> for powder indexing:
>    
>    http://www.ccp14.ac.uk/solution/powder_structure_solution_pathways/cimetidine_indexing.html
> 
> My response...
> 
> While not wishing to be a party pooper, I think this refers to an
> ideal case where all the data are just fine, without significant
> contributions from impurities, polymorphs or other problems, so that
> you can take the output from XFIT or other peak-extraction program
> and just run with it. 
> 
> But quite often this won't be the case, and one will want to inspect
> and enhance the data before launching serious effort on indexing with
> Crysfire - perhaps updating low-angle lines vs higher orders, etc.
> 
> OK, this wouldn't quite count as program setup, but perhaps it
> should still be counted as part of the preparation time. 
> 
> Best wishes
> 
> Robin Shirley


-- 
Lachlan M. D. Cranswick

Collaborative Computational Project No 14 (CCP14)
    for Single Crystal and Powder Diffraction
Daresbury Laboratory, Warrington, WA4 4AD U.K
Tel: +44-1925-603703  Fax: +44-1925-603124
E-mail: l.cranswick...@dl.ac.uk  Ext: 3703  Room C14
                           http://www.ccp14.ac.uk


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