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

[Lubomir Smrcok <uachsmrk...@savba.sk>]

Gentlemen,
going through yesterday's e-mails I missed one more quantity : you count
minutes for that or this program, but where is the time for THINKING of
the problem ? Or is it done blindlessly by MC method :-) ?
Yours oldfashioned beginner in crystallography,
Lubo
P.S. No offense, pls.


On Mon, 23 Oct 2000, L. Cranswick wrote:

> 
> > >Is there a web tutorial showing this done in 10 minutes?  
> > >Potentially with some images substituting for those 1000 words?  
> > 
> > I will build one and give a Web link. 
> > 
> > However :
> 
> I may not have been clear here.  I was referring to program 
> "setup" time.
> 
> >    - How many time for being sure that you are studying an
> >       unknown sample ?
> 
> Maybe a minute setup time in a search match program:
> 
>    http://www.ccp14.ac.uk/solution/search-match.htm
> 
> A few minutes to setup for a connectivity search in Platon/Quest
> using a structure drawn in Corina:
> 
>    http://www.ccp14.ac.uk/solution/powder_structure_solution_pathways/cimetidine_initial_platon_quest.html
> 
> >    - 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
> 
> 
> >    - How many time for guessing the molecule formula and
> >      shape ?
> 
> For a molecular organic:
> 
> Part of that 10 minutes setting up for ESPOIR by "not take
> more than 5 minute to extract one of the 200,000 molcules
> from http://www.webmolecules.com"; ??
> 
> >    - How many time for extracting the structure factor
> >      amplitudes ?
> 
>  A few minutes to setup in LHPM-Rietica via the GUI:
> 
>    http://www.ccp14.ac.uk/solution/powder_structure_solution_pathways/cimetidine_lebail_lhpm.html
> 
>  A few minutes to setup in GSAS using Brian Toby's EXPGUI -
> once you know the various tricks to use in GSAS - refer:
> 
>    http://www.ccp14.ac.uk/solution/gsas/lebail/index.html
> 
> Same if you have the Fullprof template file (no GUI to
> do this as yet?):
>    http://www.ccp14.ac.uk/tutorial/fullprof/philips/lebail/
> 
> -----
> 
> Maybe 2 to 5 minutes to process the results through Overlap
> to get F's, Fsq's and intensity files.
> 
> > Certainly more than 10 minutes. Using ESPOIR or PowderSolve
> > or DASH (etc) is the iceberg top.
> 
> In terms of setup time - I would disagree - setting up the
> freeware ESPOIR real space structure solution would be the
> main time consumer here - at least without that guide on
> how to do this in 10 minutes?
> 
> Lachlan.
> 
> 
> -- 
> 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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