Simon,
You left a couple of jackets at my house - they're on their way back to
you.
Did you see anything interesting with the realtor? Do let us know if
you'll be coming back for another visit with your wife.
Best,
Peter
^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~
Peter W. Stephens
Laboratory
http://www.pns.anl.gov/computing/
-Original Message-
From: Alan Hewat [mailto:[EMAIL PROTECTED]
Sent: Monday, February 26, 2007 7:38 AM
To: rietveld_l@ill.fr
Subject: Re: Embedded plots, was Re: Powder Diffraction In Q-Space
At 11:54 22/02/2007, Alan Hewat wrote:
I would like to see
At 11:54 22/02/2007, Alan Hewat wrote:
I would like to see a profile plotting package in Java or some other really
portable language that would read in CIF files and plot calculated-observed
patterns like Jmol now plots structures.
At 21:40 22/02/2007, Luca Lutterotti wrote:
But with a little
Dear all,
Isnt it much more natural to publish only atomic coordinates in a direct
space without inversion ?
Therefore I propose, that publishing data in other units should be
avoided.
Sounds very tough.
Best regards,
--
Olga Smirnova
Laboratoire de Cristallographie
24, quai Ernest-Ansermet
--- Olga Smirnova [EMAIL PROTECTED] wrote:
Isnt it much more natural to publish only atomic
coordinates in a direct space without inversion ?
Publishing only the end result hides any errors that
might have been made during the analysis: the reader
of the paper should at least be able to see the
Jacco van de Streek a écrit :
Example 1. Background subtraction.
Measured: Iobs = 100 counts, so ESD = SQRT(100) = 10.
The background at that point is determined to be, say,
102. The nett intensity at that point is then 100 -
102 = -2. However, the ESD of the point does not
change as a result
All of these problems of what to plot would go away if we all submitted
powderCIF files for our refinements. The plot could then be an interactive
application embedded in the electronic document and readers could select the
units they want.
Now this sounds interesting. Certainly the raw data
Dear Colleagues,
I am happy to see, that the presentation of diffraction data is not just
something neglected but that there a quite a lot of people with diferent
thoughts and reasons and that is it a hot topic to find some ways to
more modern and standard presentation. Nothing is really new,
From http://www.iucr.org/iucr-top/cif/faq/
# What is DDL3?
DDL version 3 is the name given to some work in progress by Syd Hall and
his colleagues at the University of Western Australia. It is intended to
build on the greater consistency and data typing abilities of DDL2
without tying the
I should add about cif is that there exists a number fundamental
incompatibilities between pdCIF mmCIF. One main issue, as I understand
it, is that pdCIF naturally can describe multiple data sets (powder
patterns) used in a single structure analysis - mmCIF seems to forbid
this. This will cause
At 16:44 22/02/2007, Brian H. Toby wrote:
Alan, perhaps you might be able to figure out how to configure firefox to
launch pdCIFplot when it encounters a .CIF file on various platforms?
Thanks Brian. I imagined that would be how it worked, since even if it could be
done, embedding (the same)
On Feb 22, 2007, at 2:20 PM, Jonathan Wright wrote:
From http://www.iucr.org/iucr-top/cif/faq/
# What is DDL3?
DDL version 3 is the name given to some work in progress by Syd
Hall and his colleagues at the University of Western Australia. It
is intended to build on the greater
Dear Klaus-Dieter Liss,
just a comment: From the beginning, I have used Q-scale internally
in my programs. Including e.g. BGMN. Plus, for complete
compatibility to other sciences, I use 1/nm instead of 1/Angstroem
as unit of Q. So, for example the BGMN *.par files contain
data in this scale/unit.
However, the profile shape functions are not simple functions of Q but are
simple (Gaussian Lorentzian) functions of 2-theta. Case closed.
From: Klaus-Dieter Liss [mailto:[EMAIL PROTECTED]
Sent: Wed 2/21/2007 4:03 AM
To: rietveld_l@ill.fr
Subject: Powder
One should handle each part of the pattern in it's natural scale:
-Pattern representation (purely, without instrumental broadening) in Q
-Geometric part of the instrumental function in an angular scale (e.g.
radian)
-Wavelength part of the instrumental function in the nm or k-scale
(1/nm) for
Klaus-Dieter was only proposing Q-scale plots for publishing results,
Why this 2pi factor? Why not 1/d or sin(theta)/lambda. During a very
brief look at SAXS it seemed at least a few authors disagree about the
units, with s also appearing sometimes. It was confusing and there was
a lot of
Depends on the lattice? Cubic patterns look great in old Q:
eg: Tables of Q as a Function of 2theta Acta Cryst 12, 421, (1959)
... where Q was 10^4/d^2.
Yes, it does en principe depend on the lattice of course :-) but 10^4/d^2
still provides a better constant peak density scale than any other
Laboratory
Argonne, IL 60439-4814
-Original Message-
From: Alan Hewat [mailto:[EMAIL PROTECTED]
Sent: Wednesday, February 21, 2007 9:45 AM
To: rietveld_l@ill.fr
Subject: RE: Powder Diffraction In Q-Space
Depends on the lattice? Cubic patterns look great in old Q:
eg: Tables of Q
I have always preferred to see data plotted in units of Q (though Q^2
or Q^3 makes sense from a perspective of spreading peaks.) Two-theta
made sense only when everyone used CuK alpha (which was never true).
Personally, I would be glad to never see another plot of intensity
vs. d-space.
roughly speaking, historically, Q=2pi/d is used by physicists and
S=1/d used by crystallographers and these communities define their
reciprocal lattices and Fourier transforms accordingly. With the 2pi
in there, Q is the momentum transfer. Without it in there the Laue
Equations are much
conversion. My guess is that most conversion programs do the
wrong thing.
alan
-Original Message-
From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] On Behalf
Of Simon Billinge
Sent: Thursday, 22 February 2007 2:52 AM
To: rietveld_l@ill.fr
Subject: Re: Powder Diffraction In Q-Space
As we talk about plotting in Q-space (just for information in Maud is
available from few months thanks to Klaus-Dieter advocating for it),
I would advocate another plot option that I would rather see as a
default way of plotting.
Looking at the other axis (the intensity) I am asking why we
It's a principle of software design not to presume any kind of
equidistant data. Unfortunately, file formats for non-equidistant
data are seldom. So I could not implement any in BGMN, until now.
But, in principle, there is no restriction.
Regards
Joerg Bergmann
AlanCoelho wrote:
Representing
in regards to takeing the fourier transform of a powder pattern.
alan
-Original Message-
From: Joerg Bergmann [mailto:[EMAIL PROTECTED]
Sent: Thursday, 22 February 2007 4:30 AM
To: rietveld_l@ill.fr
Subject: Re: Powder Diffraction In Q-Space
It's a principle of software design
: Wednesday, February 21, 2007 11:30 AM
To: rietveld_l@ill.fr
Subject: Re: Powder Diffraction In Q-Space
As we talk about plotting in Q-space (just for information in Maud is
available from few months thanks to Klaus-Dieter advocating for it), I would
advocate another plot option that I would rather
Diffraction In Q-Space
It's a principle of software design not to presume any kind of
equidistant data. Unfortunately, file formats for non-equidistant
data are seldom. So I could not implement any in BGMN, until now.
But, in principle, there is no restriction.
Regards
Joerg Bergmann
Lutterotti [mailto:[EMAIL PROTECTED]
Sent: Wednesday, February 21, 2007 2:59 PM
To: rietveld_l@ill.fr
Subject: Re: Powder Diffraction In Q-Space
Alan,
if it is trivial to plot in the square root I presume it is already
available in Topas as well GSAS and Fullprof just to mention few. And
if it is so
--- Von Dreele, Robert B. [EMAIL PROTECTED] wrote:
Actually, I looked at Luca's little show was
sufficiently interested
that GSAS will now plot sqrt(I) style plots. There
is one problem -
the value of I can be negative particularly after
a background
subtraction. These must be suppressed
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