From my mobile telephone
Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
+33.476.98.41.68
http://www.NeutronOptics.com/hewat
_____
On 19 May 2017 02:20, "Alan Coelho" wrote:
Hi again
At least on
n research centers
for academic research work. Work done for clients or by clients of the
institution requires the purchase of TOPAS.
Sincerely
Alan Coelho
From: Alan Coelho [mailto:alancoe...@bigpond.com]
Sent: Friday, May 19, 2017 7:16 AM
To: 'rietveld_l@ill.fr'
Subject: TOPAS-Academic
Hi all
Bruker-AXS has generously granted the distribution of TOPAS-Academic
(http://www.topas-academic.net/) to Synchrotron and neutron research centers
for academic research work. Work done for clients or by clients of the
institution requires the purchase of TOPAS.
Sincerely
Alan
Hi Luke
The weight percents should not differ if CrySize is irrelevant. Can you post a
list of the weight percents with and without CyrSize as well as Rwp values.
Also, what peak type are using; I hope it's not PVII as it can give incorrect
results when the exponent is small leading very long
Hi all
TOPAS-Academic Version 6 is now available; see http://www.topas-academic.net/.
It represents approximately 5 years of improvements.
Bruker-AXS TOPAS will be following in the very near future.
Cheers
Alan
++
Please do NOT attach
Hi all
I'm looking for Capillary Specimen data collected in reflection mode which
shows odd bumps on the peaks. I'm aware that there are supposed to be odd
shaped peaks but I am looking for example data that show it. If anyone has
such data and are willing to part with it then let me know.
ch
Hi Othman
>I am, however, interested in finding out whether inserting certain
molecules in the voids
>(without distorting the structure) is geometrically possible
Use distance penalties/restraints such anti-bumping etc. and then minimize
on the restraints/penalties by refining the molecul
fr on behalf of
Radovan Cerny
Sent: Wednesday, 10 June 2015 12:03 AM
To: Alan Coelho; rietveld_l@ill.fr
Subject: RE: Powder Diffraction Discussion Group on Facebook
BTW: I will declare my vested interest in this discussion: I would love for
users of programs like GSAS/Fox/TOPAS/Full-prof etc... t
I can never write something and have it interpreted the way I want it to be.
The written word is so hopeless – in my hands that is.
Alan Hewat wrote:
>Hmm ? Are file servers still OK ? Like the Rietveld archive, where people can
>already include links to pictures
I'm afraid respectfully that li
Hi again all
I’m no expert but after some quick googling it seems that wordpress, which
seems to fall under GNU-GPL, may be what a contender. It talks to facebook and
has 1000s of forum type plugins.
Or, how about https://www.dokuwiki.org/wiki:dokuwiki
"DokuWiki is a simple to use and highly
Radovan
Interesting discussion, html may allow graphics but doesn't still mean
e-mailing large files to everyone.
Jon: the IUCR also has a facebook page at https://www.facebook.com/iucr.org
Not recognizing the pull/power of facebook, twitter, Instagram etc… is akin to
IBM not recognizing the
Hi Shay
>From Bragg's equation we have:
delta_theta = (delta_d/d) Tan(Th)
Or, the amount a peak shifts is increases with 2Th but decreases with
d-spacing.
So at a d-spacing of 2 Angstroms say (200 pm) for a peak at 20 degrees 2Th
say we would see a shift in 2Th of:
Hi Artem
You can output Xo, Iobs_no_scale_pks and its error as follows:
phase_out file load out_record out_fmt out_eqn
{
"%3.0f" = H;
" %3.0f" = K;
" %3.0f" = L;
" %3.0f" = M;
" %11.5f" = D_spacing;
" %11.5f" = 2 Rad Th;
" %11.5f" = Xo;
"
ies of stacked impulse
functions. An intense narrow hat represents the beam and wider hats the
penetration of the electrons in the tube.
Cheers
Alan
-Original Message-
From: Matt Beekman [mailto:matt.beek...@oit.edu]
Sent: Tuesday, 17 September 2013 2:08 AM
To: Peter Y. Zavalij; Alan
Hi Peter, Mario
I happen to have a Ni filter, Cu, LaB6 pattern that has a very similar look
to the one sent by Mario. Probably best to look at the 21.35 degrees 2Th
peak. The Ni filter cut-off occurs at 20.6 degrees 2Th, the satellite group
is hard to see due to the low angle and hence compressio
-Original Message-
From: Olga Smirnova [mailto:[EMAIL PROTECTED]
Sent: Friday, May 13, 2005 8:17 AM
To: Alan Hewat
Dear Dr. Alan Hewat,
I am sorry I got know about the spring conference in Grenoble when the
deadline to apply for a support passed. Would you please write is
there a poss
Building
University of Maryland
College Park, MD 20742-4454
Phone: (301)405-1861
Fax: (301)314-9121
E-mail: [EMAIL PROTECTED]
-Original Message-----
From: Alan Coelho [mailto:[EMAIL PROTECTED]
Sent: Thursday, May 05, 2005 12:14 PM
To: rietveld_l@ill.fr
Peter
I dont know your chemical s
01)405-1861
Fax: (301)314-9121
E-mail: [EMAIL PROTECTED]
-Original Message-
From: Alan Coelho [mailto:[EMAIL PROTECTED]
Sent: Wednesday, May 04, 2005 3:03 PM
To: rietveld_l@ill.fr
Alexander:
Your problem is quite similar to one I had to solve in my thesis where I
had a number of mixed valence
Alexander:
Your problem is quite similar to one I had to solve in my thesis where I
had a number of mixed valence sites. I also had at my disposal X-ray and
neutron data. The method that I will now mention may be manipulated to
help.
I found the need to match expected stoichiometric results (know
>>Its best to use the terms axial plane and horizontal plane to avoid
>>confusion.
>
>Alan, I'm confused! What do you mean by those terms?
>I thought "axial divergence" was "beam hits
>different points along the two theta axis" -
>is that a misconception?
John, if you had a point source, a poi
Jim Cline wrote:
>Alan??? Are you listening?
Armel wrote:
>>Bruker providing help to analyze Panalytical data ?-).
You have thrown the bait and I will bite.
I am not an employee of a manufacture and as such I am free to implement
as I choose into TOPAS-Academic (TA) and I do this without regard
Title: Message
Nicolae
>To resume, I think (for example) that is
better to approximate by a sum of
>three Lorentzians (involving
4 profile parameters) than by a sum of two
>pVs (involving 5 profile parameters).
I
couldnt agree more.
>Concerning the numerical calculation of the profile
>For the purists, just redo the calculation starting from different
points
>and you can evaluate the error in the distribution using a
>MonteCarlo-like approach...
Leonie,
Your error estimation procedure sounds a lot like the "boot strap"
method which I think has now gained credibility, see:
h
Title: Message
This is by far the best topic on
this list for a long time as opposed to requests for Journal papers which as
pointed out by someone else is inappropriate in the first place and illegal in
the second.
Nicolae wrote:
>(i) but a sum of two Lorentzians
is not sharper than the
Title: Message
Nicolae, Nick, Bob,
Leonid,
I have looked at many patterns (recorded by others) and a few cases
have shown profiles that are sharper that a Lorentzian; whereby “sharper” means
that the integral breadth is smaller than that for a unit area lorentzian.
To put a figure on i
Leonid Solovyov wrote:
> The Derivative Difference Minimization (DDM) program is now freely
> available via the web:
First impressions - "What a nifty idea".
Haven't given thought to all of the ramifications but it certainly does
seem to have merits. Cant wait to analyze it myself; put it thr
Apu,
The basics of instrument contributions to profile shapes for X-ray
laboratory data should really be well known by now.
UVW (add Z if you like) is a calibration approach that can never fully
describe X-ray laboratory data as Gaussians and Lorentzians do not
describe the instrument aberration
Simon,
>Presumably the translation component is just the fractional
> coordinates of the first atom in my Z-matrix, something
>like
>
>Translate(@ .1, @ .2, @ .3)
>
>if my first atom is at .1, .2, .3.
>
>Does anyone know how to go about getting the rotation part,
>ie the '?' parts in:
>
>Rotat
dear all
thought I was clear on the differences between TOPAS-Academic (TA) and
TOPAS. In any case to save me a lot of writing of separate e-mails I
have spelt it out here:
http://pws.prserv.net/Alan.Coelho
regards
alan
ilding
M12National Research Council Canada1200 Montreal
RoadOttawa ON K1A 0R6CANADATel: (613) 998 8462 Fax: (613) 991 2384Email:
<<mailto:[EMAIL PROTECTED]>>ICPET
WWW: <http://icpet-itpce.nrc-cnrc.gc.ca/>
-Original Message-From: alan coelho
[mailto:[EMAIL
-
From: Von Dreele, Robert B. [mailto:[EMAIL PROTECTED]
Sent: Monday, October 18, 2004 10:39 PM
To: [EMAIL PROTECTED]
Alan,
One of your operators is a typo.
"-x+y, y, -z+1/3" should be " Y-X Y 1/3-Z"
Bob
____
From: alan coelho [mai
TechnologyBuilding M12National Research Council
Canada1200 Montreal RoadOttawa ON K1A
0R6CANADATel: (613) 998
8462 Fax: (613) 991
2384Email: <mailto:[EMAIL PROTECTED]>ICPET
WWW: http://icpet-itpce.nrc-cnrc.gc.ca-----Original
Message-From: alan coelho [mailto:[EMAIL
Pam,
As a developer and someone who uses other software to test against, I
have been following the discussion with interest. This is a complex area
and it goes to show the importance of having a few programs if only for
testing purposes.
I am puzzled by your cif data however as I cant get past ve
e are
the plans? I'm interested in auto-generation of restraints for proteins
and fourier mapping at the moment...
Regards,
Jon
alan coelho wrote:
>Dear all,
>
>An academic version of BRUKER-AXS TOPAS is now available to
>degree-granting institutions comprising universities,
Dear all,
My apologies for those whom may have downloaded the TOPAS-Academic
demonstration version as there was an error in the ZIP file due to ftp
problems. The problem has been fixed, see:
http://pws.prserv.net/Alan.Coelho
regards
alan
Dear all,
An academic version of BRUKER-AXS TOPAS is now available to
degree-granting institutions comprising universities, university run
institutes, laboratories and schools at:
http://pws.prserv.net/Alan.Coelho
The main aim of TOPAS-Academic (TA) is to provide a low cost but
powerful
Picking up on Bobs point.
As an author of a commercial program I dont see the world coming to an
end. In this melodramatic discussion the idea of encouraging young
scientists to write the type of software that the community is demanding
is fraught with difficulty. Unless of course a scientist c
I would like to add my two cents to the discussion on ESDs and
weightings.
Paolo wrote:
> Clearly, the ESD on x1 have worsened in this simple case. This does not
> prove the general case, but there might be a proof for that as well.
This conclusion was reached by applying non-linear least squ
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