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

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

> >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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