Re: [Ifeffit] Data export and coordination number

2017-03-13 Thread Bruce Ravel 

On 03/13/2017 09:48 AM, Abhinav Prabhakar wrote:

i) Is it possible to extract the normalized/background corrected data
from Athena (in E-,k- and R- space) and export it as numbers (to Excel
perhaps)?


This is explained in the manual.


ii) Using Artemis, how can coordination numbers (N) be expressed as
'guess' parameters (Artemis allows only numerical values for N)?


This has been discussed many times on this mailing list.  You cn find 
that by searching the archives.


B


--
 Bruce Ravel   bra...@bnl.gov

 National Institute of Standards and Technology
 Synchrotron Science Group at NSLS-II
 Building 743, Room 114
 Upton NY, 11973

 Homepage:http://bruceravel.github.io/home/
 Software:https://github.com/bruceravel
 Demeter: http://bruceravel.github.io/demeter/
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[Ifeffit] Data export and coordination number

2017-03-13 Thread Abhinav Prabhakar 
Hello,

As a new user, I have some questions related to the use of Athena and
Artemis:

i) Is it possible to extract the normalized/background corrected data from
Athena (in E-,k- and R- space) and export it as numbers (to Excel perhaps)?

ii) Using Artemis, how can coordination numbers (N) be expressed as 'guess'
parameters (Artemis allows only numerical values for N)?

Thank you.

Regards,

Abhinav Prabhakar (Mr.)
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Re: [Ifeffit] Space group type in Artemis

2017-03-13 Thread Bruce Ravel 

On 03/11/2017 05:56 AM, Abhinav Prabhakar wrote:

Hello,

I have a question about the working of Artemis as a new user.

Artemis does not recognize the space group B11b. When importing a cif
file of a crystal with this symmetry, it sends a prompt message that the
space group symbol cannot be recognized. As a result, I changed it to
P11b and it works. But would this change any crystal information (for
eg. Degen, Reff values) significantly?


I am not a crystallography expert in any sense.  When I wrote Artemis, I 
meticulously followed what I found in the fourth edition of the 
International Tables for Crystallography, Volume A.  Every symbol 
defined in there is recognized by Artemis.  (Well, I guess I should say 
that every symbol is /supposed to be/ recognized by Artemis.  If one is 
missing,  that's a bug and should be reported.)


"B11b" is not a symbol that I found in my copy of ITC volume A.  As 
Robert suggested, there may be a way to rotate group 9 so that "B11b" is 
an interpretable symbol in the abstract.  But Artemis does not know how 
to do that.  (Nor do I.)


"P11b" is a setting for space group #7.  If, as Robert suggests, your 
CIF file is for space group #9, then the answer to your last question is 
yes.  It is plainly obvious that using a different space group will 
change the degeneracies and distances.



Of course, you did not bother to include a copy of the CIF file in 
question to your original email, so it is not actually possible for 
Robert or I or anyone else to actually help you effectively.


At the risk of sounding like an annoyingly broken record, everyone 
should take the time to ask a good question or write an actionable bug 
report:


  http://bruceravel.github.io/demeter/documents/SinglePage/help.html
  http://bruceravel.github.io/demeter/documents/SinglePage/bugs.html

B


--
 Bruce Ravel   bra...@bnl.gov

 National Institute of Standards and Technology
 Synchrotron Science Group at NSLS-II
 Building 743, Room 114
 Upton NY, 11973

 Homepage:http://bruceravel.github.io/home/
 Software:https://github.com/bruceravel
 Demeter: http://bruceravel.github.io/demeter/
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