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
Prof
Worlton, Thomas G. said:
> Do you have an electronic copy of lazy-pulverix that I could download?
Tom, I will find the source for you tomorrow, but you can download The
ICSD installation that contains Lazy PulverIx executables for various
platforms from http://icsd.ill.fr/icsd/install/
Lazy P. st
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
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 littl
--- 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
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
C
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 consistenc
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)
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 t
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 d
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,
>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 ra
Jacco,
I/sigma_I is a good idea in principle. It just looks ugly if you get the
sigmas right for certain instruments - there are meaningless steps all
over the place.
All of these problems of "what to plot" would go away if we all
submitted powderCIF files for our refinements. The "plot" cou
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 of
Please see the following message from Apurva Mehta. If like him you receive
messages but cannot post to the Rietveld list, it is not because you are being
punished, but because your current "From" email address does not correspond
exactly to your registered email address. In that case simply re-
ointee
> Materials Science Division - Bldg 223 - Rm D217
> Argonne National Laboratory
> 9700 S. Cass Ave., Argonne, IL 60439
> Phone: 1 (630) 252 9760
> Fax: 1 (630) 252
> URL: http://www.msd.anl.gov/groups/nxrs/personnel/suescun/index.html
> -Original Message-
>
--- "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 mus
Sent: Wednesday, February 21, 2007 4:37 PM
To: rietveld_l@ill.fr
Subject: Re: Powder Diffraction In Q-Space
Alan,
I do not want to take the decision out of the author, but the
contrary. When programs just only plot in one scale, than the author
is forced to use that one. Can I plot in square root or
quate in most
cases but
for analysis the conversion should be done properly; a point missed
by many.
cheers
alan
-Original Message-
From: Luca Lutterotti [mailto:[EMAIL PROTECTED]
Sent: Thursday, 22 February 2007 6:59 AM
To: rietveld_l@ill.fr
Subject: Re: Powder Diffraction In Q-Space
s the conversion should be done properly; a point missed by many.
cheers
alan
-Original Message-
From: Luca Lutterotti [mailto:[EMAIL PROTECTED]
Sent: Thursday, 22 February 2007 6:59 AM
To: rietveld_l@ill.fr
Subject: Re: Powder Diffraction In Q-Space
Alan,
if it is trivial to plot in the s
4814
-Original Message-
From: Luca 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
--
From: Luca 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
owder 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
Luca Lutterotti [mailto:[EMAIL PROTECTED]
Sent: 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
adv
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 n
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
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 w
al data steps so be
aware of data 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: P
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 cleaner.
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.
O
R.B. Von Dreele
IPNS Division
Argonne National 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 pat
On 2007/02/21 9:06, "Jonathan Wright" <[EMAIL PROTECTED]> wrote:
> 2pi/d just needs a better name than Q?
I guess, to some extent, this debate depends on whether you are only
interested in talking to other powder diffraction specialists. As a
non-specialist, I would suggest that Q is a more wide
Representing data in Q space is fine for viewing etc... but the conversion
from 2Th to Q needs a little thought. If unequal Q steps is not a problem
then a straight conversion is ok. However if someone is going to use that Q
data for further analysis then it is important to use the original data
>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 a
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 s
>However, the profile shape functions are not simple functions of Q but are
>simple (Gaussian & Lorentzian) functions of 2-theta. Case closed.
OK, refinement is anyway done with different scales corresponding to the actual
data collection - constant steps of 2theta or TOF. But Klaus-Dieter was
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 si
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 Diffra
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.
Klaus-Dieter,
I agree that anything scaling with sin(theta) / lambda is to be
preferred over 2theta, TOF or d spacing. This is especially handy when
comparing data from different sources, which we often do with lab
X-ray, synchrotron and neutron data. Which factor k in the
representation
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