RIET: Acta E editorial on fraudulently submitted crystal structures

2010-01-04 Thread Lachlan Cranswick

Hi All,

Quickish message for those who have editorial duties and/or review structure 
papers, where the following Acta E editorial on fraudulently submitted crystal 
structures may be of interest.
 
   http://journals.iucr.org/e/issues/2010/01/00/me0406/index.html
 
   http://journals.iucr.org/e/issues/2010/01/00/me0406/me0406.pdf

Cheers,

Lachlan

---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lachlanc *at* magma.ca
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
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RIET: Age Concern edition of the Computing Commission and Teaching Commission newsletter

2009-11-24 Thread Lachlan Cranswick

The Computing Commission and Teaching Commission has produced a joint
November 2009 newsletter on the theme of Age Concern, which deals with
issue concerning the slow march towards retirement of the major
generation of crystallographic programmers, as further explained by
David Watkin within the newsletter.

 
http://www.iucr.org/resources/commissions/crystallographic-computing/newsletters/10

or via

  
http://www.iucr.org/resources/commissions/crystallographic-teaching/newsletters/3
 
---

This issue's articles include :

- the latest background and information from the UK based EPSRC funded
Age Concern Project.

- history and science within the Caltech based CRYRM single crystal
suite; DIMS - Direct methods In Multidimensional Space software; Crunch
1.5 Direct Methods Software; the Glasgow based GX single crystal suite;
the Italian based CAOS structure refinement software; Ton Spek's Platon;
and a list of programs archived at Armel Le Bail's Crystallography
Source Code Museum.

- experience in conversion of large crystallographic Fortran-77 to C++;
as well as the place of the Quick and Dirty Crystallographic Computer
Program

- Historical group photographs from some of the Crystallographic
Computing and Teaching School of the 1970's. 

- Archived manuals and source code from the above mentioned software.

- Teaching material of Isabella L. Karle, as she presented at the 1978
Erice School on Direct Methods for Solving Crystal Structures

- A reprint of the The Analytical Theory of Point Systems (1923) by J.
D. Bernal (1901-1971)

Further Computing Commission newsletters are intended on theme of Age
Concern : capturing the history and the crystallographic science behind
past and present Small Molecule, Powder Diffraction, Protein and other
crystallographic software. Submissions on this topic are welcome and
encouraged.

  -  Lachlan Cranswick 

---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lachlanc *at* magma.ca
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
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(Essayez d'utiliser des titres explicites - sans quoi vos messages
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RIET: Source code for the Uni-tuebingen MEED Maximum Entropy software

2009-08-09 Thread Lachlan Cranswick

Hi,

Does anyone have a copy or know where the Uni-tuebingen MEED Maximum 
Entropy software can be obtained from?

It used to be at 
   http://www.uni-tuebingen.de/uni/pki/maxent/maxent.html

Thanks,

Lachlan


---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lachlanc *at* magma.ca
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
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attendue, merci de bien vouloir renvoyer un message.)


RIET: Obituary for John Robert (Bob) Carruthers (15 May 1945 - 17 January 2009)

2009-05-12 Thread Lachlan Cranswick

In case some of you may have been familiar with Bob Carruthers, I 
have included the following obituary with permission of David Watkin 
 ( david.wat...@chem.ox.ac.uk )

 John Robert (Bob) Carruthers.
 15 May 1945 - 17 January 2009

Bob graduated from St Edmund Hall (Oxford) having completed his Part II
year doing copper chemistry with Francis Rossotti. He worked for his D.
Phil. (still on copper chemistry) with Keith Prout and Francis, and it
was during this work that he became interested in crystallography.

For one of the materials he worked on, aquo(maleato)copper(II), he
observed When the diffraction pattern was indexed, it became apparent
that the crystals were unlikely to be orthorhombic, as a strange set of
absences were found. The crystals were twinned. overlapped reflections
were arbitrarily assigned half the measured intensity until a program
was written which would include both components in the least squares.
as there was not sufficient space [memory] it was necessary to rewrite
the [AUTOCODE] program in [English Electric Leo Marconi] KDF9 machine
language. AUTOCODE was a symbolic language, rather like a simplified
FORTAN. Machine languages are basic to the electronics of the computer,
and the programmer has the power and the responsibility of working
hands-on with every memory location, even to the extent of synchronising
the calculations with the revolutions of the bulk storage devices. So
began Bob's life with computers, and his exceedingly productive
partnership with John Rollett.

Immediately after writing his DPhil thesis in 1969, Bob was awarded a
fellowship from the Accademia Nazionale dei Lincei in collaboration with
the Royal Society which enabled him to work in Rome. There, he set about
working with Riccardo Spagna re- implementing the Rollett AUTOCODES in
FORTRAN. This program included features such as riding and rigid-body
constraints, and some of the underlying data-structure can still be
found in CAOS (Cerrini S.  Spagna R. (1977) Crystallographic software
for a mincomputer, IV Eur. Crystallgr.Meet., Oxford, UK, Abstract A-
212).

On Bob's return to Oxford he worked with Rollet and Prout, again
re-writing the program from scratch but building upon his experiences in
Rome. This new program, called CRYSTALS, could handle up to 9 twin
components and had a good range of restraints (including facilities now
often called SIMU and DELU). Perhaps the most novel feature was
user-defined restraints, in which the user could define their own
equation of restraint as part of the input data, which was then
analytically differentiated by CRYSTALS. The equation parser and
differentiating engine were all written in beautiful FORTRAN, and are
still working, largely unmodified, in the current version of CRYSTALS.
Bob's attitude to programming combined a meticulous attention to detail
with a far reaching ability to plan on an expansive scale.

After his Post Doc, Bob started work for Oxford University Computing
Service, writing software for data-archiving. However, he continued to
work on CRYSTALS whenever he could, and completely re-wrote the
underlying data management for a third time when the university upgrade
its mainframe to an International Computers Limited (ICL) 2980.

In about 1979 Bob left Oxford to work for Control Data Corporation,
implementing meteorology programs on their supercomputers. Apart for a
brief period in the 1980's when he worked with Keith Davies at Chemical
Design, Bob has spent most of his career implementing very large FORTRAN
program systems, and in recent years modernising massive legacy
packages. Weather forecasting may have profited from his work, but there
is no doubt that crystallography lost an outstanding programmer when Bob
left Oxford.

When not working with computers, Bob was a dependable drinking companion
and a formidable Bar Billiards enthusiast. Some of us still remember Bob
and George Sheldrick working with other young crystallographers to try
to drink the bar dry at ECM 4 in Oxford in 1977. His brilliance as a
scientist did not spoil his personality - he as always modest, amiable
and good fun 

--

---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lachlanc *at* magma.ca
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
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(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
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RIET: Toronto 2009 ACA Conference: deadline for Abstract submission

2009-03-22 Thread Lachlan Cranswick

   American Crystallographic Association 2009 conference
   Toronto, Ontario, Canada: July 25 - 30, 2009
http://www.cins.ca/aca2009/

-

Toronto 2009 ACA Conference: deadline for Abstract submission

   Abstracts will be accepted until March 31, 2009 with no penalty.

  http://www.cins.ca/aca2009/abstracts.html

-

  ACA 2009 Toronto student travel support / young scientist awards

Thanks to support from the IUCr, there are funds available to assist
young scientists and students to attend the ACA 2009 meeting in Toronto.

The deadline for applications is March 31. The ACA2009 Toronto Travel
Grant Application form is available via the following wepage.

 http://www.cins.ca/aca2009/students.html

---

Other information:

Abstract submission, Registration, travel advice for delegates and
families of delegates for the Annual Meeting of the American
Crystallographic Association is available on the ACA2009 conference
website at:

http://www.cins.ca/aca2009/

Sessions Information including information on Session Focus and the
current list of invited speakers:
  http://www.cins.ca/aca2009/agenda.html

Registration information and registration form:
  http://www.cins.ca/aca2009/registration.html

Transportation and Travel including a page giving the latest links and
information for crossing the USA Border into Canada. This includes the
ACA2009 Toronto Travel Grant Application form.
   http://www.cins.ca/aca2009/transportation.html

Information on Crossing the USA Border into Canada is provided
at:  http://www.cins.ca/aca2009/usaborder.html

--

Two workshops are offered prior to the ACA meeting
  http://www.cins.ca/aca2009/workshops.html

 1. JANA - Incommensurate Crystal Structures -
 Friday July 24, 2009 to Saturday July 25, 2009
  Chairs: Jim Kaduk, Olivier Gourdon

 2. Handling Twinning in Macromolecular Crystallography -
 Saturday July 25, 2009
  Chairs: George Sheldrick, Garib Murshudov, Peter Zwart

---

Optimised local Information on Toronto for visitors to the meeting
via:
   http://www.cins.ca/aca2009/local.html
and includes:
  Visiting Toronto for families by Tina Rose : a visitor
  guide to sites for both attendees and families.
http://www.cins.ca/aca2009/files/toronto_for_families.pdf
 and
  Dave Smith's Toronto: a personal guide to restaurants and
  pubs in the area
http://www.cins.ca/aca2009/files/daves_toronto.pdf

Lachlan

---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lachlanc *at* magma.ca
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
tres importante de pourriels recue. Si vous n'obtenez pas la reponse
attendue, merci de bien vouloir renvoyer un message.)


RIET: ACA 2009 Toronto student travel support / young scientist awards

2009-03-12 Thread Lachlan Cranswick

   American Crystallographic Association 2009 conference
   Toronto, Ontario, Canada: July 25 - 30, 2009
http://www.cins.ca/aca2009/

  ACA 2009 Toronto student travel support / young scientist awards

Thanks to support from the IUCr, there are funds available to assist
young scientists and students to attend the ACA 2009 meeting in Toronto.
Click on the ACA2009 Toronto Travel Grant Application. The deadline for
applications is March 31.  The ACA2009 Toronto Travel Grant Application
form is available via the following wepage.

 http://www.cins.ca/aca2009/students.html

---

Other information:

Abstract submission, Registration, travel advice for delegates and
families of delegates for the Annual Meeting of the American
Crystallographic Association is available on the ACA2009 conference
website at:

http://www.cins.ca/aca2009/

Sessions Information including information on Session Focus and the
current list of invited speakers:
  http://www.cins.ca/aca2009/agenda.html

Registration information and registration form:
  http://www.cins.ca/aca2009/registration.html

Transportation and Travel including a page giving the latest links and
information for crossing the USA Border into Canada. This includes the
ACA2009 Toronto Travel Grant Application form.
   http://www.cins.ca/aca2009/transportation.html

Information on Crossing the USA Border into Canada is provided
at:  http://www.cins.ca/aca2009/usaborder.html

--

Two workshops are offered prior to the ACA meeting
  http://www.cins.ca/aca2009/workshops.html

 1. JANA - Incommensurate Crystal Structures -
 Friday July 24, 2009 to Saturday July 25, 2009
  Chairs: Jim Kaduk, Olivier Gourdon

 2. Handling Twinning in Macromolecular Crystallography -
 Saturday July 25, 2009
  Chairs: George Sheldrick, Garib Murshudov, Peter Zwart

---

Optimised local Information on Toronto for visitors to the meeting
via:
   http://www.cins.ca/aca2009/local.html
and includes:
  Visiting Toronto for families by Tina Rose : a visitor
  guide to sites for both attendees and families.
http://www.cins.ca/aca2009/files/toronto_for_families.pdf
 and
  Dave Smith's Toronto: a personal guide to restaurants and
  pubs in the area
http://www.cins.ca/aca2009/files/daves_toronto.pdf

Lachlan

---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lachlanc *at* magma.ca
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0




RIET: New bilingual English/Spanish beginners crystallographic teaching website

2009-03-02 Thread Lachlan Cranswick

New bilingual English/Spanish beginners crystallographic teaching
website
Sent on behalf of Martin Ripoll  ( xmar...@iqfr.csic.es )
 http://www.xtal.iqfr.csic.es/Cristalografia/

--

Cristalografia - Crystallography: 
A new web page to attract beginners to the fascinating world of
Crystallography.
  

Crystallography is based on fundamental and multidisciplinary concepts,
from Mathematics, Physics, and Chemistry. This could explain why many
Universities do not offer any courses in Crystallography, or they offer
only advanced courses. Physics teachers claim that teaching Bragg's Law
or to conduct diffraction experiments in the lab is too elementary. For
chemists and biologists Crystallography is just an analytical technique;
they are interested more in the results and less in the fundamentals or
in the process of structure determination. Introductory chapters of
textbooks in Solid State Physics, Materials Science, Chemistry, Biology
and Mineralogy often include notions of Crystallography only. Thus,
teaching Crystallography seems in general to remain an unresolved
matter, especially in academic institutions, probably due to the fact
that it is erroneously considered as a minor technical issue, whose
application and interpretation is trivial. 

These new pages are aimed to attract beginners to the fascinating world
of Crystallography. Different chapters present fundamental concepts
illustrated with many figures and animations. Topics include structure
of crystals, X-rays, symmetry and lattices, scattering and diffraction
(comparing old and recent experimental developments), structural
resolution, the meaning of the structural model, computing, etc.,
without forgetting its historical context. Moreover, these web pages are
offered in both English and Spanish, with the aim to reach the Spanish
speaking countries.

Both versions are accessible through the address:
http://www.xtal.iqfr.csic.es/Cristalografia/

--

Cristalografía - Crystallography: 
Una nueva página para atraer a principiantes hacia el fascinante mundo
de la Cristalografía. 
  

La Cristalografía como ciencia requiere de conceptos fundamentales de
carácter muy multidisciplinar, Matemáticas, Física y Química. Y esta
puede ser la razón por la que muchas universidades no ofrecen cursos de
Cristalografía, o sólo ofrecen cursos muy avanzados. Los profesores de
Física aseguran que enseñar la Ley de Bragg o llevar a cabo experimentos
de difracción en los laboratorios es demasiado simplista. Y para
químicos y biólogos la Cristalografía es sólo una técnica analítica, y
en general se interesan más por los resultados que por las bases de la
misma o por el proceso de determinación estructural. Por otra parte, los
libros de texto en Física del Estado Sólido, en Ciencia de los
Materiales, Química, Biología y Mineralogía suelen incluir tan sólo
algunas nociones de Cristalografía. Así pues, en general la enseñanza de
Cristalografía parece seguir siendo una cuestión sin resolver,
especialmente en las instituciones académicas, probablemente debido al
hecho de que erróneamente se considera como una técnica menor, cuya
aplicación e interpretación es trivial.

Estas nuevas páginas tienen como objetivo atraer a los principiantes al
fascinante mundo de la Cristalografía. Están presentadas en forma de
capítulos (ilustrados con muchas figuras y animaciones) que incluyen
tópicos fundamentales tales como aspectos generales sobre estructura de
los cristales, los rayos X, la simetría y las redes, los fenómenos de
dispersión y difracción (incluyendo los desarrollos experimentales más
recientes), la resolución estructural, el significado del modelo
estructural, cálculo cristalográfico, etc., sin olvidar el contexto
histórico de todo ello. Además, con el objeto de hacerlas llegar más
fácilmente a los países de habla hispana estas páginas se ofrecen
también en español, además del inglés.

Ambas versiones pueden encontrarse a través del enlace: 
http://www.xtal.iqfr.csic.es/Cristalografia/

--

---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lachlanc *at* magma.ca
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
tres importante de pourriels recue. Si vous n'obtenez pas la reponse
attendue, merci de bien vouloir renvoyer un message.)



RIET: Abstract submission and Registration for ACA 2009 conference - Toronto, Ontario, Canada: July 25 - 30, 2009

2009-01-13 Thread Lachlan Cranswick

   American Crystallographic Association 2009 conference
   Toronto, Ontario, Canada: July 25 - 30, 2009


Abstract submission, Registration, travel advice for delegates and
families of delegates for the Annual Meeting of the American
Crystallographic Association is available on the ACA2009 conference
website at:

http://www.cins.ca/aca2009/

Sessions Information including information on Session Focus and the
current list of invited speakers:
  http://www.cins.ca/aca2009/agenda.html

Registration information and registration form:
  http://www.cins.ca/aca2009/registration.html

Transportation and Travel including a page giving the latest links and
information for crossing the USA Border into Canada. This includes the
ACA2009 Toronto Travel Grant Application form.
   http://www.cins.ca/aca2009/transportation.html

Information on Crossing the USA Border into Canada is provided
at:  http://www.cins.ca/aca2009/usaborder.html

--

Two workshops are offered prior to the ACA meeting
  http://www.cins.ca/aca2009/workshops.html

 1. JANA - Incommensurate Crystal Structures - 
 Friday July 24, 2009 to Saturday July 25, 2009 
  Chairs: Jim Kaduk, Olivier Gourdon 

 2. Handling Twinning in Macromolecular Crystallography - 
 Saturday July 25, 2009
  Chairs: George Sheldrick, Garib Murshudov, Peter Zwart 

---

Optimised local Information on Toronto for visitors to the meeting via:
   http://www.cins.ca/aca2009/local.html
and includes:
  Visiting Toronto for families by Tina Rose : a visitor 
  guide to sites for both attendees and families.
http://www.cins.ca/aca2009/files/toronto_for_families.pdf
 and
  Dave Smith's Toronto: a personal guide to restaurants and 
  pubs in the area
http://www.cins.ca/aca2009/files/daves_toronto.pdf


Lachlan

---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lachlanc *at* magma.ca
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0




RIET: Re: I am a newcome, how can I begin my rietveld refinement analysis

2008-11-30 Thread Lachlan Cranswick

Moderate self citation alert follows - the practical notes from the 
Canadian Powder Diffraction Workshop give starting practical on
fitting using GSAS which might help guide starting refinements
if you following the manual examples.

  http://www.cins.ca/cpdw/notes.html

Lachlan.


At 08:11 AM 11/30/2008 +0800, Mingtao Li wrote:
Hi, everyone,
  I am a newcome to Rietveld refinement. Actually I am a student
majored in photocatalytic splitting water for hydrogen production. We
want to analysis the structures of our photocatalysts via rietveld
method. For that purpose we got a X'pert Pro diffractionmeter from
Panalytica about 3 years ago. But rietveld is too difficult to start.
Now I have read some books and downloaded some programs from ccp14
such as fullprof, checkcell and so on. Also I have tested some
examples. However I am still confused. How can I determine the initial
value of some parameters such as U, V and W. Maybe I need a
Instrumental Resolution Function file, but how can set that file?

Can anybody give me some advice about this?

thanks a million.

-- 
Mingtao Li
State Key Laboratory of Multiphase Flow in Power Engineering
School of Energy and Power Engineering
Xi'an Jiaotong University
Xi'an, 710049
P.R.China
Tel: +86-29-8266 8296
Fax: +86-29-8266 9033
Email: [EMAIL PROTECTED]



---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lachlanc *at* magma.ca
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
tres importante de pourriels recue. Si vous n'obtenez pas la reponse
attendue, merci de bien vouloir renvoyer un message.)


RIET: availability of Golden Book of Phase Transitions, Wroclaw (2002)

2008-10-29 Thread Lachlan Cranswick

A quick query for people

A few of the ICSD crystal structure entries (such as  [Metathenardite] 
Disodium sulfate(VI)) have references to:

  Golden Book of Phase Transitions, Wroclaw (2002)

Does anyone know if this book really exists and where it can be
obtained from?  Even http://www.abebooks.com/  does not seem to 
know about it.

Thanks in advance,

Lachlan

---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lachlanc *at* magma.ca
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
tres importante de pourriels recue. Si vous n'obtenez pas la reponse
attendue, merci de bien vouloir renvoyer un message.)


RIET: Final reminder: 2008 Crystallographic Computing School

2008-07-22 Thread Lachlan Cranswick

The registration deadline for the 2008 Crystallographic Computing
School is in two days: *** July 25 ***

The schedule of the program including abstracts from all speakers is
available here:

  http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/program.html

This program puts a strong weight on fostering one-on-one
interactions. There will be only 16 lectures of 45 minutes
each (12 hours total) but more than 20 hours of tutorials and
demonstrations. Don't miss this unique opportunity for close
interaction with the developer community!

On behalf of the organizing committee:
A. L. Spek (Utrecht University , Netherlands)
R. Grosse-Kunstleve (LBNL, USA)
M. Yao (Hokkaido University, Japan)
A. Nakagawa (Osaka Institute of Protein, Japan)
H. Powell (MRC, UK)
L. Cranswick (NRC , Canada)




---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lachlanc *at* magma.ca
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
tres importante de pourriels recue. Si vous n'obtenez pas la reponse
attendue, merci de bien vouloir renvoyer un message.)


RIET: Crystallographic Software Fayre at IUCr 2008 Osaka Congress - 26th to 29th August

2008-06-26 Thread Lachlan Cranswick

  Crystallographic Software Fayre at IUCr 2008 Osaka Congress

   http://www.iucr.org/iucr-top/comm/ccom/2008softwarefayre/


Thanks to the generosity of the IUCr 2008 Osaka Congress organisers,
there will be a non-Commercial Crystallographic Software Fayre at the
IUCr Osaka 2008 Congress from Tuesday 26th August to Friday 29th August
2008.

Current booked sessions include 

  Amplimodes - J.M. Perez-Mato, M.I. Aroyo, D. Orobengoa

  Bilbao Crystallographic Server 
 - M.I. Aroyo, J.M. Perez-Mato, D. Orobengoa

  CCTBX - Ralf W. Grosse-Kunstleve

  Crystals - David Watkin
  
  Isodisplace - Harold T. Stokes and Branton Campbell

  Jana 2006 - Michal Dusek and Lukas Palatinus 
 
  Superflip - Arie van der Lee and Lukas Palatinus

  USPEX - Andriy Lyakhov and Artem R. Oganov

---

Booked session times are listed at:
  
  http://www.iucr.org/iucr-top/comm/ccom/2008softwarefayre/software.html

Developers of non-commercial crystallographic software can still book
time slots for presentations at Osaka as described via the above
weblink.

Lachlan

---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lachlanc *at* magma.ca
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
tres importante de pourriels recue. Si vous n'obtenez pas la reponse
attendue, merci de bien vouloir renvoyer un message.)


RIET: CNCC Canadian student travel award winners to IUCr Osaka congress and list of Canadian delegates to IUCr congress

2008-06-22 Thread Lachlan Cranswick

The following is sent on behalf of the Canadian National Committee for
Crystallography (CNCC) and mainly for Canadian based crystallographers,
including those who have donated to the Larry Calvert CNC/IUCr Trust
Fund student travel award:
 
   http://www.cins.ca/cncc/calvert.html

The three students award winners for funding support to attend the
IUCr Osaka Congress in August are:

 * Daniel Lee (Department of Biochemistry, Queen's University)

 * Nobohiku Watanabe (Department of Biochemistry, University of Alberta)

 * Jimin Zheng (Department of Biochemistry, Queen's University)

and their IUCr Osaka abstracts are listed at:
  http://www.cins.ca/cncc/calvert_iucr_awardees_2008.html

--

The CNCC also funds the Canadian Division Pauling Poster Prize poster
prize at the American Crystallographic Association conferences and the
list of student winners for the last three years are:

 # 2008 Canadian Division Winner: Konstantin Popovic (P084)
 # 2007 Canadian Division Winner: Magdalena Korczynska (SP027)
 # 2006 Canadian Division Winner: Lisa Pell (S-P097) 

  http://www.cins.ca/cncc/aca_poster_awardees.html

--

The Canadian delegates to the XXIst General Assembly of the 
IUCr - Osaka, Japan, 23rd to 31st August 2008 are 
( http://www.cins.ca/cncc/delegates.html ):

* Professor Louis T.J. Delbaere, Chair 
* Dr Pamela Whitfield, delegate
* Dr. Joseph Schrag, delegate
* Dr James Britten (Alternate)
* Lachlan Cranswick (Alternate) 

If Canadian based crystallographers have any issues they would like to
be considered/raised at the IUCr assembly meetings in Osaka, they can
contact the delegates individually or collectively. 

Contact information for the above delegates are listed at:

 http://www.cins.ca/cncc/ccc.html

--

Lachlan Cranswick (CNCC member)  http://www.cins.ca/cncc/


---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lachlanc *at* magma.ca
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
tres importante de pourriels recue. Si vous n'obtenez pas la reponse
attendue, merci de bien vouloir renvoyer un message.)


RIET: After 25 years: photos from the 1983 Crystallographic Computing School on the web

2008-06-07 Thread Lachlan Cranswick


The 1983 Crystallographic Computing School, organised by Prof. Sydney
Hall and Prof. Tamaichi Ashida, was held in Kyoto, Japan at the same
site as the upcoming IUCr Crystallographic Computing School: the Kansai
Seminar House. 

Thanks to Prof Atsushi Nakagawa, pictures of that 1983 Computing School
are now on the IUCr Computing Commission website at:

  http://www.iucr.org/iucr-top/comm/ccom/1983school/

Many young faces can be seen in the album. The album includes not only
the School itself but also the excursion to Nara and the Institute for
Protein Research at Osaka University.

Information, including program and registration on the upcoming IUCr
Crystallographic Computing School 2008 * Sharing our knowledge * Kyoto,
Japan, August 18-23 - is available on the school webpage:

http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/

-

---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lc *at* bluehaze.com.au
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
tres importante de pourriels recue. Si vous n'obtenez pas la reponse
attendue, merci de bien vouloir renvoyer un message.)


RIET: IUCr Crystallographic Computing School 2008 : updated announcement

2008-05-25 Thread Lachlan Cranswick

  IUCr Crystallographic Computing School 2008
  * Sharing our knowledge *
 Kyoto, Japan,  August 18-23

http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/program.html

The IUCr Crystallographic Computing School 2008 school aims to bring
together both computational methods developers and users interested in
looking beyond the interface. The format of the school fosters exchange
of ideas via formal lectures, afternoon tutorials, coding challenges
and code comparison sessions. The world-wide crystallographic
community (including macro- and small-molecule crystallography,
powder diffraction, and small-angle scattering) is invited to an
intensive session of working together and learning from each other.

The schedule of the program is available via the web link above.
Abstracts are being added.

Thanks to support from sponsors, we have been able to keep the
registration cost (including accommodation and meals) below 70,000
YEN (ca. 430 EUR, 665 USD). The number of attendees is limited
to 80 students. For more information visit the web site above.
The registration deadline is July 25th, 2008.

Organizing committee:
A. L. Spek (Utrecht University , Netherlands)
R. Grosse-Kunstleve (LBNL, USA)
M. Yao (Hokkaido University, Japan) 
A. Nakagawa (Osaka Institute of Protein, Japan)
H. Powell (MRC, UK)
L. Cranswick (NRC , Canada)



---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lc *at* bluehaze.com.au
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
tres importante de pourriels recue. Si vous n'obtenez pas la reponse
attendue, merci de bien vouloir renvoyer un message.)


RIET: Closing the SDPDRR-3

2008-05-04 Thread Lachlan Cranswick

The SDPDRR-3 is closed, successfully.

The organizers thank a lot the participants, those who
downloaded the data (170), and those who took time
and find courage for sending the answers (9 participants,
12 solution submissions, including 7 solutions during the
last days) ! Seven different programs were used for
structure solution : ESPOIR, EXPO, FOX, PSSP,
SHELX, SUPERFLIP, TOPAS.

Results with a provisory short conclusion are available
at :  http://sdpd.univ-lemans.fr/SDPDRR3/results/

A paper giving deepest and finest details is planned to
be published.

A poster will be presented during the IUCr meeting XXI,
Osaka.

A. Le Bail  [EMAIL PROTECTED]
L.M.D. Cranswick  [EMAIL PROTECTED]



---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lc *at* bluehaze.com.au
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
tres importante de pourriels recue. Si vous n'obtenez pas la reponse
attendue, merci de bien vouloir renvoyer un message.)


RIET: The SDPDRR-3 after 6 weeks: 123 downloads and 3 submissions

2008-03-14 Thread Lachlan Cranswick

At half the SDPD (Structure Determination by Powder Diffractometry) 
round robin 3 : 123 data downloads and 3 solution submissions.

A few other relevant numbers:
 ~40,000 crystal structures published per year,
 ~200 SDPDs per year,
  10 software able to solve a structure from powder data
(meaning that 3 maximum are successful up to now),
  650 subscribers to the SDPD mailing list 
  http://www.cristal.org/sdpd/
(do they really need 3 years on average to solve one of 
 these 200 SDPDs ?).

Deadline : Wednesday 30th April 2008.

http://sdpd.univ-lemans.fr/SDPDRR3/

The organizers (Armel Le Bail  Lachlan Cranswick) 

---

---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lc *at* bluehaze.com.au
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
tres importante de pourriels recue. Si vous n'obtenez pas la reponse
attendue, merci de bien vouloir renvoyer un message.)


RIET: Registration update for 2008 Kyoto IUCr Crystallographic Computing School

2008-03-10 Thread Lachlan Cranswick

Kyoto Crystallographic Computing School  - Sharing our knowledge

   Registration and program information now available (details below)

  Kansai Seminar House, Kyoto, Japan
   Monday 18th - Saturday 23rd August 2008
(just prior to the Osaka IUCr 2008 congress)

http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/

School Organisers: Prof Anthony Spek (Utrecht), Prof. Min Yao (Sapporo),
   Dr Ralf Grosse-Kunstleve (Berkeley), Dr Harry Powell (Cambridge), 
   Prof. Atsushi Nakagawa (Osaka), Lachlan Cranswick (Chalk River)

---

Introduction:

During the first conference on crystallographic computing held at the
Pennsylvania State College, USA in 1950, Ray Pepinsky's noted that
solving the major computing problems would 'require many minds. Our aim
here is to share what we know - to cross-pollinate our minds.' With this
in mind, the school aims are to have the crystallographic computing
experts of the present, help train and inspire a generation of experts
for the future. This will be achieved by the use of an excellent (and
full) program of lectures and tutorials. 

  http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/program.html

---

The Venue 

The 2008 Crystallographic Computing School will be held at the Kansai
Seminar house; at the town of Kyoto. Kyoto is the cultural center of
Japan with its long history. The modern city treasures its heritage with
its 1600 Buddhist temples, 400 Shinto shrines, and its exquisite
gardens. Kyoto is also a center of Japanese tradition.

The Kansai Seminar House was originally derived from a movement
initiated in Germany by the Christian Churches soon after World War II.
The influence reached Japan in the 1960's and the Kansai Seminar House
was founded in Shugakuin, Kyoto in 1967. Contributions came from the
Christian Academy Movement of Germany, churches affiliated with NCC-USA,
and Japan.

  http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/venue.html

---

Registration Costs (and accommodation)

Thanks to the generosity of current conference sponsors, the
following registrations costs apply (the school is limited to
a total of 80 students, so it would be best to register earlier,
not later):

 http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/registration.html

* 70,000 JPY which includes the cost of Shared style accomodation
(Western or Japanese) at the Kansai Seminar House and all meals,
arriving on Monday the 18th of August
  (depending on exchange rate, this is around USD$650 or ~445 Euros)

* 81,150 JPY which includes the cost of Shared style accomodation
(Western or Japanese) at the Kansai Seminar House and all meals,
arriving on the day before on Sunday the 17th of August
  (depending on exchange rate, this is around USD$760 or ~520 Euros)

* 40,000 JPY for registrants taking external hotel accommodation
(includes cost of breakfast, lunches and dinners).
  (depending on exchange rate, this is around USD$380 or ~255 Euros)

* Accompanying Person : 16,000 JPY (Outside Accomodation but with
evening meals at the Kansai Seminar House).
  (depending on exchange rate, this is around USD$150 or ~100 Euros)



Current Sponsors:

  IUCr2008 Osaka: http://www.iucr2008.jp/

  Cambridge Crystallographic Data Centre: http://www.ccdc.cam.ac.uk/

  CCP4: http://www.ccp4.ac.uk/

  Hampton Research: http://www.hamptonresearch.com/

  Infocom: http://www.infocom.co.jp/bio/

  Phenix: http://www.hamptonresearch.com/

  Rigaku: http://www.rigaku.com/

---

Promotional Poster:
 (please feel free to print this out and pin up on your department 
  notice-board)

 http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/files/kyoto2008.pdf





---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lc *at* bluehaze.com.au
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
tres importante de pourriels recue. Si vous n'obtenez pas la reponse
attendue, merci de bien vouloir renvoyer un message.)


RIET: 2nd announcement: Alberta Powder Diffraction Workshop, 14th May to 16th May 2008, University of Alberta, Edmonton, Canada

2008-03-06 Thread Lachlan Cranswick

   Alberta Powder Diffraction Workshop 
on Powder Diffraction, Rietveld and Clay Analysis
Central Academic Building, University of Alberta, Edmonton, Alberta, Canada

  WWW: http://www.cins.ca/apdw/

Organisers: Dr Dipo Omotoso (Natural Resources Canada)
Professor Doug Ivey  (University of Alberta) 

Speakers:
 Dr Robert Von Dreele (Argonne National Laboratory, USA)
 Dr Reinhard Kleeberg (Technische Universitat Bergakademie Freiberg, Germany)
 Dr Ian Swainson  (National Research Council of Canada, Chalk River)
 Lachlan Cranswick(National Research Council of Canada, Chalk River)
 
The first two days have the main theme of the fundamentals of using
powder diffraction, and assisting participants in using the Rietveld
method. Lectures on a variety of topics are planned for the morning,
with the afternoon practical sessions concentrating on using GSAS for
performing Rietveld analysis for structure refinement and quantitative
phase analysis.

The third day is on quantitative clay analysis using the Rietveld method
via the BGMN software program.

Registration Costs  :

   Students: Cdn $200 (includes all taxes) 
   Other:Cdn $400 (includes all taxes) 

This cost includes hard-copies of notes, GSAS manual, workshop tutorial
manual.

University dorm style accommodation is available starting at Cdn $49 per
night and university Conference Centre Guest Rooms starting at Cdn $95
per night are available.
  http://www.cins.ca/apdw/accomm.html

Closing Date for Registration is Friday, April 18th 2008. Payment by
cheque or by credit card information.

   http://www.cins.ca/apdw/registration.html

--

Travel information web-links:

  http://www.cins.ca/apdw/travel.html

--

Talks include :

  Introduction to Powder Diffraction and Powder Diffraction Hardware 

  Introduction to the basics of crystallography 

  Sample preparation, data collection considerations and phase
  identification using powder X-ray diffraction

  Introduction to Powder Profile Refinement

  Profile Refinement with GSAS

  Synchrotron and Neutron Experiments 

  Freely available powder diffraction Software 

  Clay mineral quantification using the Rietveld method

--

If there are students and/or XRD users in your institute who might
benefit from attending such a workshop, it would be appreciate it this
were brought to their attention. There is a PDF poster for the workshop
at:

   http://www.cins.ca/apdw/files/alberta_workshop_poster.pdf

--


---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lc *at* bluehaze.com.au
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
tres importante de pourriels recue. Si vous n'obtenez pas la reponse
attendue, merci de bien vouloir renvoyer un message.)


RIET: 2008 Kyoto IUCr Crystallographic Computing School - Sharing our knowledge

2008-02-06 Thread Lachlan Cranswick

 (preliminary announcement)
   Kyoto Crystallographic Computing School
 Kansai Seminar House, Kyoto, Japan
  Monday 18th - Saturday 23rd August 2008
   (just prior to the Osaka IUCr 2008 congress)

http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/

School Organisers: Prof Anthony Spek (Utrecht), Prof. Min Yao (Sapporo),
   Dr Ralf Grosse-Kunstleve (Berkeley), Dr Harry Powell (Cambridge), 
   Prof. Atsushi Nakagawa (Osaka), Lachlan Cranswick (Chalk River)

---

Introduction:

During the first conference on crystallographic computing held at the
Pennsylvania State College, USA in 1950, Ray Pepinsky's noted that
solving the major computing problems would 'require many minds. Our aim
here is to share what we know - to cross-pollinate our minds.'

School Aims:

To have the crystallographic computing experts of the present, help
train and inspire a generation of experts for the future. This will be
achieved by the use of an excellent (and full) program of lectures and
tutorials.  Speakers are listed at:

  http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/speakers.html

---

The Venue 

The 2008 Crystallographic Computing School will be held at the Kansai
Seminar house; at the town of Kyoto. The 2008 Crystallographic Computing
School will be held at the Kansai Seminar house in Kyoto. Kyoto is the
cultural center of Japan with its long history. The modern city
treasures its heritage with its 1600 Buddhist temples, 400 Shinto
shrines, and its exquisite gardens. Kyoto is also a center of Japanese
tradition.

The Kansai Seminar House The Kansai Seminar House was originally derived
from movement initiated in Germany by the Christian Churches soon after
World War II. The influence reached Japan in the 1960's and the Kansai
Seminar House was founded in Shugakuin, Kyoto in 1967. Contributions
came from the Christian Academy Movement of Germany, churches affiliated
with NCC-USA, and Japan.

  http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/venue.html

---

Costs (and accomodation)

We hope, pending completion of sponsorship contributions, that we may be
able to keep the entire costs for participants (including accommodation
and meals) below the equivalent of 500 Euros. 

 http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/registration.html

---

Existing sponsors are listed on the webpage and currently include:
  IUCr2008 Osaka and International Union of Crystallography (IUCr)
http://www.iucr2008.jp/
  Cambridge Crystallographic Data Centre: http://www.ccdc.cam.ac.uk/
  Hampton Research: http://www.hamptonresearch.com/
  Rigaku: http://www.rigaku.com/

---

Promotional Poster:
 (please feel free to print this out and pin up on your department 
  notice-board)

 http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/files/kyoto2008.pdf

---


---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lc *at* bluehaze.com.au
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
tres importante de pourriels recue. Si vous n'obtenez pas la reponse
attendue, merci de bien vouloir renvoyer un message.)


RIET: CPD-IUCr sponsored SDPD Round Robin 3

2008-02-01 Thread Lachlan Cranswick

The Commission on Powder Diffraction (CPD) of the International
Union of Crystallography (IUCr) is sponsoring a round robin on
structure determination by powder diffractometry (SDPD). The
purpose is to compare different methods of structure solution
on the identical sets of measurements.

The results will be published in the open literature. This
initiative follows the 1998 and 2002 previous SDPD Round Robin
of which the short conclusions were published in CPD Newsletters
25  29.

There is a dozen of different methods that can yield the expected
result (atomic coordinates) from a powder pattern, the most recent
being by charge flipping. Not even speaking of prediction means
which do not need the diffraction data. Informations can be found
within the previous CPD Newsletters including the recent issue N°35.
http://www.iucr-cpd.org/

More details and the data for two samples are available at :
http://sdpd.univ-lemans.fr/SDPDRR3/

Deadline : Wednesday 30 April 2008.

Best wishes !

Armel Le Bail  Lachlan Cranswick
February 1st, 2008

---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lc *at* bluehaze.com.au
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
tres importante de pourriels recue. Si vous n'obtenez pas la reponse
attendue, merci de bien vouloir renvoyer un message.)



RIET: 2008 Kyoto Crystallographic Computing School - Sharing our knowledge

2008-01-09 Thread Lachlan Cranswick

   Preliminary announcement for the
 2008 Kyoto Crystallographic Computing School
   Sharing our knowledge

August 18-23, 2008
Kansai Seminar House, Kyoto, Japan
School Organizers:
A. L. Spek (Utrecht University, Netherlands)
R. Grosse-Kunstleve (LBNL, USA)
M. Yao (Hokkaido University, Japan)
A. Nakagawa (Osaka University, Japan)
H. Powell (MRC, UK)
L. Cranswick (NRC, Canada)

The Kyoto Crystallographic Computing School aims to bring together
developers and users interested in looking beyond the interface. The
school is structured to foster the exchange of ideas via formal
lectures, afternoon tutorials, coding challenges and code comparison
sessions. During the first conference on crystallographic computing held
at the Pennsylvania State College, USA in April 1950, Ray Pepinsky's
introduction noted that solving the major computing problems would
require many minds. Our aim here is to share what we know - to
cross-pollinate our minds. Currently, there is a wide range of
crystallographic software under development, including larger community
projects such as Clipper/CCP4, CCTBX/Phenix, DANSE, and Age Concern.
These do not only develop new methods, but also harvest the knowledge of
previous generations. The Kyoto Crystallographic Computing School
invites the extended community to an intensive session of working
together and learning from each other.

For more information URL: http://www.iucr.org/iucr-top/comm/ccom/schools.html
Contact person:   Min Yao at  [EMAIL PROTECTED]

---

---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lc *at* bluehaze.com.au
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
tres importante de pourriels recue. Si vous n'obtenez pas la reponse
attendue, merci de bien vouloir renvoyer un message.)


RIET: Alberta Powder Diffraction Workshop, 14th May to 16th May 2008

2008-01-07 Thread Lachlan Cranswick

   Alberta Powder Diffraction Workshop 
on Powder Diffraction, Rietveld and Clay Analysis
Central Academic Building, University of Alberta, Edmonton, Alberta, Canada

  WWW: http://www.cins.ca/apdw/

Organisers: Dr Dipo Omotoso (Natural Resources Canada)
Professor Doug Ivey  (University of Alberta) 

Speakers:
 Dr Robert Von Dreele (Argonne National Laboratory, USA)
 Dr Reinhard Kleeberg (Technische Universität Bergakademie Freiberg, Germany)
 Dr Ian Swainson  (National Research Council of Canada, Chalk River)
 Lachlan Cranswick(National Research Council of Canada, Chalk River)
 
The first two days have the main theme of the fundamentals of using
powder diffraction, and assisting participants in using the Rietveld
method. Lectures on a variety of topics are planned for the morning,
with the afternoon practical sessions concentrating on using GSAS for
performing Rietveld analysis for structure refinement and quantitative
phase analysis.

The third day is on quantitative clay analysis using the Rietveld method
via the BGMN software program.

Registration Costs  :

   Students: Cdn $200 (includes all taxes) 
   Other:Cdn $400 (includes all taxes) 

This cost includes hard-copies of notes, GSAS manual, workshop tutorial
manual.

University dorm style accommodation is available starting at Cdn $49 per
night and university Conference Centre Guest Rooms starting at Cdn $95
per night are available.
  http://www.cins.ca/apdw/accomm.html

Closing Date for Registration is Friday, April 18th 2008. Payment by
cheque or by credit card information.

   http://www.cins.ca/apdw/registration.html

--

Travel information web-links:

  http://www.cins.ca/apdw/travel.html

--

Talks include :

  Introduction to Powder Diffraction and Powder Diffraction Hardware 

  Introduction to the basics of crystallography 

  Sample preparation, data collection considerations and phase
  identification using powder X-ray diffraction

  Introduction to Powder Profile Refinement

  Profile Refinement with GSAS

  Synchrotron and Neutron Experiments 

  Freely available powder diffraction Software 

  Clay mineral quantification using the Rietveld method

--

If there are students and/or XRD users in your institute who might
benefit from attending such a workshop, it would be appreciate it this
were brought to their attention. There is a PDF poster for the workshop
at:

   http://www.cins.ca/apdw/files/alberta_workshop_poster.pdf

--

---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lc *at* bluehaze.com.au
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
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(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
tres importante de pourriels recue. Si vous n'obtenez pas la reponse
attendue, merci de bien vouloir renvoyer un message.)



RIET: Larry Calvert travel awards to IUCr 2008, Osaka, Japan

2007-11-29 Thread Lachlan Cranswick

Posted on behalf of the 
   Canadian National Committee for Crystallography (CNCC)
http://www.cins.ca/cncc/
===

Canadian National Committee for the IUCr - Larry Calvert travel 
award for IUCr 2008, Osaka, Japan

Application deadline:  Monday, February 11th, 2008

Summary:

The Canadian National Committee for the IUCr is sponsoring travel 
awards for deserving graduate students in crystallography, 
currently studying in Canada and wishing to attend the IUCr Congress. 

Only students registered in M.Sc. and Ph.D. programs will be 
considered for these awards. 

Travel awards of Cdn $750.00 each will be provided to be used 
towards the cost of travel and related expenses to the IUCr 
Congress. 

Full information on how to apply is at the following Canadian 
National Committee for Crystallography (CNCC) webpagee:

  http://www.cins.ca/cncc/calvert_trust_iucr2008.html

---

---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lc *at* bluehaze.com.au
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
tres importante de pourriels recue. Si vous n'obtenez pas la reponse
attendue, merci de bien vouloir renvoyer un message.)


RIET: New version of XRD2DScan for analysing 2D diffraction data

2007-11-20 Thread Lachlan Cranswick


sent of behalf of Alejandro Rodriguez Navarro ( [EMAIL PROTECTED] )
---
New version of XRD2DScan for analysing 2D diffraction data

XRD2DScan is a Windows software tool for displaying and analyzing
two-dimensional (2D) X-ray diffraction patterns of polycrystalline
samples collected using a diffractometer equipped with a 2D or area
detector (Image plate, CCD, Multy-wire). It is now available a new
version (2.0) of the sotware 

http://www.ugr.es/~anava/xrd2dscan.htm

Gallery of some useful features at:
http://www.ugr.es/~anava/some_important_features_of_xrd2d.htm

It is fully renovated, has new options and is much more powerful. Main
features of XRD2DScan software ( New version 2.0 available ) 

*   Automatic recognition of Bruker (SMART APEX, GADDS, PROTEUM),
 Oxford Diffraction (SAPPHIRE), Mar Research, ADSC, TIFF, BMP (New) data
 file formats from 256 x 256 to 2500 x 2500 pixels in size. In case you
 need other formats please contact the author.

*   2Theta and Psi scans from selected pixels within an angular or
 rectangular sector.

*   d-spacing as a function of Psi angle for selected Debye ring.

*   5 different centering procedures implemented.

*   Automatic background, peak search and peak integration in 2Theta
 and Psi scans.

*   Addition and substraction of 2D patterns

*   Logbook reporting all user actions and processed information

*   History window showing last loaded frames. (New)

*   Mineral database and automatic identification tool. (New)

*   Batch processing of an unlimited number of files 

*   Pole figure generation and analysis tool (New).

*   It allows the use of modern single-crystal diffractometers
 equipped with area detectors as sophisticated material research / powder
 diffractometers. 

*   Custom features can be develop upon request.

*   Operating system: Windows 98, 2000, XP and Vista (New).

-

---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lc *at* bluehaze.com.au
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
tres importante de pourriels recue. Si vous n'obtenez pas la reponse
attendue, merci de bien vouloir renvoyer un message.)


RIET: November 2007 issue of the IUCr Computing Commission newsletter on-line

2007-11-05 Thread Lachlan Cranswick

The November 2007 Seventh issue of the IUCr Computing Commission
newsletter is available as an Adobe Acrobat PDF file via:

  http://www.iucr.org/iucr-top/comm/ccom/newsletters/2007nov/

Besides having articles of general interest, this edition has
the theme:

  'Crystallographic Computing at Oak Ridge National Laboratory: 
1954 to 1968' by William Busing  

Related to this is an addendum file of historical Oak Ridge National
Laboratory software reports within an Adobe Acrobat PDF file 

The list of articles in this edition is given below.

==
==

Crystallographic Computing at Oak Ridge National Laboratory:

# Crystallographic Computing at Oak Ridge National Laboratory: 1954 to
   1968 
   - William R. Busing

# Early Stereoscopic Drawings generated by ORTEP-I for two
crystallographic meetings: 1965 and 1966 
   - Carroll K. Johnson

 * Stereoscopic Drawings prepared for the joint ACA and MSA meeting,
 Gatlinburg, Tennesee, USA, June 27 - July 2, 1965.

 * Stereoscopic Drawings of Myoglobin, Vitamin B-12 coenzyme, and
 poly-L-alanine. Prepared for the Second Biophysical Congress, 
 Vienna, Austria, September 5-9, 1966. 

==
==

Other Articles :

# What you can expect from Jana2006 
  - Vaclav Petricek and Michal Dusek

# Report from the GSAS-II Workshop: May 10-11, 2007 
  - Brian H. Toby and Robert B. Von Dreele

# cctbx news 
  - Luc J. Bourhis, Ralf W. Grosse-Kunstleve and Paul D. Adams

# Rietveld refinement of structural distortion-mode amplitudes 
  - Branton J. Campbell, John S. O. Evans, Francesca Perselli and 
  Harold T. Stokes

# MAX3D - Visualization of Reciprocal Space Volumes 
  - Jim Britten and Weiguang Guan

==
==

Newsletter 8 Addendum:
  Following historical software reports courtesy of ORNL :

# A crystallographic least squares refinement program for the IBM 704,
  ORNL-CF-59-4-37, Oak Ridge, TN : Oak Ridge National Laboratory, 1959. -
  W. R. Busing and H. A. Levy

# A crystallographic function and error program for the IBM 704,
  ORNL-CF-59-12-3, Oak Ridge, TN : Oak Ridge National Laboratory, 1959. -
  W. R. Busing and H. A. Levy

# OR ABS : a FORTRAN program for calculating single crystal absorption
  corrections, ORNL-TM-229, Oak Ridge, TN : Oak Ridge National Laboratory,
  1962. - D. J. Wehe, W. R. Busing and H. A. Levy

# OR GLS : a general fortran least squares program, ORNL-TM-271, Oak
  Ridge, TN : Oak Ridge National Laboratory, 1962. - W. R. Busing and 
  H. A. Levy

# OR FLS, A Fortran crystallographic least-squares program, ORNL-TM-305,
  Oak Ridge, TN : Oak Ridge National Laboratory, 1962. - W. R. Busing, 
  K. O. Martin, and H. A. Levy

# OR FFE, a FORTRAN crystallographic function and error program,
  ORNL-TM-306, Oak Ridge, TN : Oak Ridge National Laboratory, 1964. 
  - W. R. Busing, K. O. Martin, and H. A. Levy

# OR TEP : A Fortran thermal-ellipsoid plot program for crystal
  structure illustrations, ORNL-3794, Oak Ridge, TN : Oak Ridge National
  Laboratory, 1965. - Carroll K. Johnson

# OR TEP-II : a FORTRAN Thermal-Ellipsoid Plot Program for crystal
  structure illustration, ORNL-5138, Oak Ridge, TN : Oak Ridge National
  Laboratory, 1976. - Carroll K. Johnson

==
==

Call for Contributions to the Next CompComm Newsletter

The ninth issue of the Compcomm Newsletter is expected to appear around
August of 2009 (2008 being an IUCr congress year) with the primary theme
to be determined. If no-one is else is co-opted, the newsletter will be
edited by Lachlan Cranswick.

Contributions would be also greatly appreciated on matters of general
interest to the crystallographic computing community, e.g. meeting
reports, future meetings, developments in software, algorithms, coding,
historical articles, programming languages, techniques and other news. 

   http://www.iucr.org/iucr-top/comm/ccom/newsletters/ 

==
==

Previous Issues of the IUCr Computing Commission newsletter are
online:

2006

* Compcomm Newsletter No. 7, November 2006
  - 7th issue with the theme of Understanding Crystal Structures.
   Editors - Simon Parsons and Lachlan Cranswick 


2005

* Compcomm Newsletter No. 6, September 2005
  - Sixth issue with the theme of Presentations from the IUCr
  Crystallographic Computing School, Certosa di Pontignano, University of
  Siena, Tuscany, Italy, Thursday 18th - Tuesday 23rd August 2005.
   Newsletter

RIET: Pre-Osaka 2008 IUCr Congress donations to Larry Calvert CNC/IUCr Trust Fund Award

2007-10-21 Thread Lachlan Cranswick

Sent on behalf of the Canadian National Committee for Crystallography
  http://www.cins.ca/cncc/



To the Canadian crystallographic community:

The Canadian National Committee for Crystallography shall soon be
sending out an advertisement for applications to the Larry Calvert
CNC/IUCr Trust Fund Award. We have limited travel funds to contribute to
the sending of graduate students to the IUCr meeting in Osaka in 2008,
as explained on the website:

  http://www.cins.ca/cncc/calvert.html
 
At the present time we can provide two subsidies of $750 (or one of
$1500). However, we do accept donations to the travel fund which by
default will be split 50% to awards and 50% to increase the fund's
principal. Donors may request other splits, including having their
donations go entirely to a travel award. We will provide income tax
receipts for the donors. Contributions must be made to the L.D. Calvert
CNC/IUCr Trust Fund and sent to:

 L.D. Calvert CNC/IUCr Trust Fund
 Canadian National Committee for Crystallography,
 c/o Dr Marie Fraser, Treasurer
 Department of Biological Sciences
 University of Calgary
 2500 University Drive NW,
 Calgary, Alberta, T2N 1N4 Canada



---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lc *at* bluehaze.com.au
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
tres importante de pourriels recue. Si vous n'obtenez pas la reponse
attendue, merci de bien vouloir renvoyer un message.)


RIET: Re: Data Conversion Software

2007-10-09 Thread Lachlan Cranswick

PowDLL : http://users.uoi.gr/nkourkou/powdll.htm

Input data formats include: Rigaku RAW, Jade MDI, Rigaku RIG

Can can output to GSAS

Lachlan

Does anyone know of a program to convert Rigaku Ultima-III data files  
to GSAS
data and instrument files?

Thanks,

David Lee, Ph.D.
SMRL, The Ohio State University
Dept. of Materials Science and Engineering
2041 College Rd
Columbus, OH  43210
(614)-688-3182

---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lc *at* bluehaze.com.au
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
tres importante de pourriels recue. Si vous n'obtenez pas la reponse
attendue, merci de bien vouloir renvoyer un message.)



RIET: low angle peak profile standard for neutron diffraction at 2.37A

2007-09-18 Thread Lachlan Cranswick

Hi,

Can anyone recommend a low angle peak profile standard for neutron 
diffraction that would work at 2.37A?

Preferably something that gives a starting peak around 5 deg 2-theta
at 2.37A?  It could be using magnetic peaks at low temperature (at 4K)
if required.

Thanks in advance,

Lachlan

---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lc *at* bluehaze.com.au
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
tres importante de pourriels recue. Si vous n'obtenez pas la reponse
attendue, merci de bien vouloir renvoyer un message.)


RIET: Updated software and publication list for Charge Flipping

2007-08-28 Thread Lachlan Cranswick

Updates below from the lastpost:

VESTA (Visualization for Electronic and STructural Analysis)
 by Koichi Momma and Fujio Izumi : 
Can input the *.xplor output from Superflip and delete
 the negative isosurfaces instantly to see only positive ones.

 http://www.geocities.jp/kmo_mma/crystal/en/vesta.html

---
Papers:
Topas related:
A charge-flipping algorithm incorporating the tangent formula for
solving difficult structures: Acta Cryst. (2007). A63, 400-406 
A. A. Coelho

SUPERFLIP - a computer program for the solution of crystal structures by
charge flipping in arbitrary dimensions: J. Appl. Cryst. (2007). 40, 786-790
L. Palatinus and G. Chapuis

---

For those who have not seen it yet: in demonstrating the Charge
Flipping strucure solution algorithm of Oszlanyi and Suto 
[Acta Cryst. (2004), A60, 134-141; Acta Cryst. (2005). A61, 147-152], 
there is a marvellous Java applet written by Nicolas Schoeni and Gervais
Chapuis at: 
  http://escher.epfl.ch/flip/

It can also be downloaded as a standalone file:
  http://escher.epfl.ch/flip/flip.jar

Solving the [2D] structure seems quite magical.

Via David Watkin:
 Create a simple molecule - chlorobenzene - and it will recover it very
 quickly. Create something with pseudo-symmetry, and it struggles. Fiddle
 with the boxes in the middle pane, and sometimes it works. Even more
 intriguing, clear the partial solution and simply start the charge
 flipping again, and because the start is random, it may work.

--

Charge Flipping is implemented within:

Superflip by Lukas Palatinus and Gervais Chapuis
   http://superspace.epfl.ch/superflip/

Some example files single crystal and powder at:
   http://superspace.epfl.ch/superflip/examples.html

Superflip is a computer program for application of the charge-flipping
algorithm to structure solution of crystal structures from diffraction
data. Superflip works in arbitrary dimension and can be therefore used
for solution of normal periodic structures, modulated structures and
also quasicrystals.

SUPERFLIP - a computer program for the solution of crystal structures by
charge flipping in arbitrary dimensions: J. Appl. Cryst. (2007). 40, 786-790
L. Palatinus and G. Chapuis

---

 Ton Spek's Platon/System S (titled as Flipper):
   http://www.cryst.chem.uu.nl/platon/
   ftp://xraysoft.chem.uu.nl/pub

-

The latest distribution of the Crystals single crystal suite (1 July
2007) has a link to Superflip provided by Arie van der Lee
   http://www.xtl.ox.ac.uk/download.html

  - put the superflip Windows executable in the c:\wincrys directory
  - make sure c:\wincrys is in the path statement
  - read Superflip manual for options (if tweaking the superflip file):
  http://superspace.epfl.ch/superflip/download/superflip_user_manual.pdf
  - then accessible via Crystals menu: Solve, Superflip



 Ab-initio package MDI-RUBY from Materials Data (powder diffraction data)
   http://www.materialsdata.com/products.htm



 Bruker Topas/ Topas Academic by Alan Coelho 
(powder diffraction and single crystal)
   http://members.optusnet.com.au/~alancoelho/

A charge-flipping algorithm incorporating the tangent formula for
solving difficult structures: Acta Cryst. (2007). A63, 400-406 
A. A. Coelho


VESTA (Visualization for Electronic and STructural Analysis)
 by Koichi Momma and Fujio Izumi : 
Can input the *.xplor output from Superflip and delete
 the negative isosurfaces instantly to see only positive ones.

 http://www.geocities.jp/kmo_mma/crystal/en/vesta.html

---

TEACHING TEXT/ARTICLES related to Charge Flipping (more additions welcome)

Structure solution of real materials: Charge flipping can help
 - commentary by Simon J. L. Billinge, Michigan State University
  
http://www.condmatjournalclub.org/wp-content/uploads/2007/06/jccm_june07_01.pdf

---

Recent article on Charge Flipping and powder diffraction data:

Charge flipping on powder diffraction data:
  Baerlocher Ch., McCusker L. B., Palatinus L. (2007), 
  Z. Kristallogr. 222(2), 47-53  

Ab initio phasing of X-ray powder diffraction patterns by charge flipping, 
  Jinsong Wu, Kurt Leinenweber, John C. H. Spence and Michael O'Keeffe
  Nature Materials 5, 647 (2006)

Lachlan.


---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lc *at* bluehaze.com.au
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
tres importante de 

RIET: Jobs available at the Australian Synchrotron in powder diffraction

2007-08-15 Thread Lachlan Cranswick

Sent on behalf of Ian Madsen:
 
-

Jobs available at the Australian Synchrotron in powder diffraction:

 http://www.synchrotron.com.au/content.asp?Document_ID=125 

The powder diffraction positions are:

 Scientist:  http://www.synchrotron.com.au/content.asp?document_id=5087 

 Software: http://www.synchrotron.com.au/content.asp?document_id=5092 

-

---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lc *at* bluehaze.com.au
Home Tel: (613) 584-4226   ; WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
tres importante de pourriels recue. Si vous n'obtenez pas la reponse
attendue, merci de bien vouloir renvoyer un message.)


RIET: Updated software list: Charge Flipping applet that shows the magic of the algorithm

2007-08-14 Thread Lachlan Cranswick

Updates below from original post:
  - some teaching material:  Simon Billinge commentary article
 Structure solution of real materials: Charge flipping can help
  
http://www.condmatjournalclub.org/wp-content/uploads/2007/06/jccm_june07_01.pdf
  - two more programs that have Charge Flipping within:
 - MDI-RUBY from Materials Data (powder diffraction data)
  http://www.materialsdata.com/products.htm
 - Bruker Topas/ Topas Academic  (powder diffraction and single crystal)
  http://members.optusnet.com.au/~alancoelho/

-

For those who have not seen it yet: in demonstrating the Charge
Flipping strucure solution algorithm of Oszlanyi and Suto 
[Acta Cryst. (2004), A60, 134-141; Acta Cryst. (2005). A61, 147-152], 
there is a marvellous Java applet written by Nicolas Schoeni and Gervais
Chapuis at: 
  http://escher.epfl.ch/flip/

It can also be downloaded as a standalone file:
  http://escher.epfl.ch/flip/flip.jar

Solving the [2D] structure seems quite magical.

Via David Watkin:
 Create a simple molecule - chlorobenzene - and it will recover it very
 quickly. Create something with pseudo-symmetry, and it struggles. Fiddle
 with the boxes in the middle pane, and sometimes it works. Even more
 intriguing, clear the partial solution and simply start the charge
 flipping again, and because the start is random, it may work.

--

Charge Flipping is implemented within:

Superflip by Lukas Palatinus and Gervais Chapuis
   http://superspace.epfl.ch/superflip/

Some example files single crystal and powder at:
   http://superspace.epfl.ch/superflip/examples.html

Superflip is a computer program for application of the charge-flipping
algorithm to structure solution of crystal structures from diffraction
data. Superflip works in arbitrary dimension and can be therefore used
for solution of normal periodic structures, modulated structures and
also quasicrystals.

---

 Ton Spek's Platon/System S (titled as Flipper):
   http://www.cryst.chem.uu.nl/platon/
   ftp://xraysoft.chem.uu.nl/pub

-

The latest distribution of the Crystals single crystal suite (1 July
2007) has a link to Superflip provided by Arie van der Lee
   http://www.xtl.ox.ac.uk/download.html

  - put the superflip Windows executable in the c:\wincrys directory
  - make sure c:\wincrys is in the path statement
  - read Superflip manual for options (if tweaking the superflip file):
  http://superspace.epfl.ch/superflip/download/superflip_user_manual.pdf
  - then accessible via Crystals menu: Solve, Superflip



 Ab-initio package MDI-RUBY from Materials Data (powder diffraction data)
   http://www.materialsdata.com/products.htm



 Bruker Topas/ Topas Academic by Alan Coelho 
(powder diffraction and single crystal)
   http://members.optusnet.com.au/~alancoelho/

---

TEACHING TEXT/ARTICLES related to Charge Flipping (more additions welcome)

Structure solution of real materials: Charge flipping can help
 - commentary by Simon J. L. Billinge, Michigan State University
  
http://www.condmatjournalclub.org/wp-content/uploads/2007/06/jccm_june07_01.pdf

---

Recent article on Charge Flipping and powder diffraction data:

Charge flipping on powder diffraction data:
  Baerlocher Ch., McCusker L. B., Palatinus L. (2007), 
  Z. Kristallogr. 222(2), 47-53  

Ab initio phasing of X-ray powder diffraction patterns by charge flipping, 
  Jinsong Wu, Kurt Leinenweber, John C. H. Spence and Michael O'Keeffe
  Nature Materials 5, 647 (2006)

Lachlan.

---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lc *at* bluehaze.com.au
Home Tel: (613) 584-4226   ; WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
tres importante de pourriels recue. Si vous n'obtenez pas la reponse
attendue, merci de bien vouloir renvoyer un message.)


RIET: Registration deadline 13th April - Seventh Canadian

2007-04-09 Thread Lachlan Cranswick

  Registration deadline 13th April

  http://www.cins.ca/cpdw/registration.html

Seventh Canadian Powder Diffraction Workshop
Pavillon Ringuet, Université du Québec à Trois-Rivières, Québec, Canada
Wednesday 16th to Friday 18th of May, 2007

  http://www.cins.ca/cpdw/

 The third day of workshop is PDF (Pair Distribution Function) and
  Total Scattering Analysis presented by Dr Thomas Proffen of Los
  Alamos National Laboratory, USA

The main theme of the workshop is in the fundamentals of using powder
diffraction, and assisting participants in using the Rietveld method.
Lectures on a variety of topics are planned for the morning, with the
afternoon practical sessions concentrating on using GSAS for performing
Rietveld analysis for structure refinement and quantitative phase
analysis.

The first two days of this workshop concentrates on powder diffractoin
and Rietveld Analysis. The third day focusses on PDF (Pair Distribution
Function)/Total Scattering analysis of amorphous, disordered, poorly
crystalline or nano-crystalline materials.

Trois-Rivières is located roughly mid way between Montréal and Québec
City. The most convenient airport is Dorval International Airport (now
called Montréal-Trudeau Airport) in Montréal; and is a 75 minute drive
from Montréal and from Québec City.

--

Directions and travel hints are given at:
  http://www.cins.ca/cpdw/travel.html

Venue information and accommodation options (which includes option of 2
nights on campus package at Cdn $90) at:
 http://www.cins.ca/cpdw/venue.html
and
 http://www.cins.ca/cpdw/accomm.html

--

Registration Costs (includes lunches, two dinners and taxes):
   University based (Student/Staff/Postdoc/Academic): Cdn $250
   Regular : 450 $ CAN

Registration form is downloadable from the following webpage. Payment
options include bill, credit card and cheque.

  http://www.cins.ca/cpdw/registration.html

Registration deadline of 13th April, 2007.

--

Chair: Professor Jacques Huot (Université du Québec à Trois-Rivières)

Speakers:
 Dr Robert Von Dreele (Argonne National Laboratory, USA)
 Dr Angus Wilkinson   (Georgia Institute of Technology, USA)
 Dr Thomas Proffen(Los Alamos National Laboratory, USA)
 Dr Ian Swainson  (National Research Council of Canada)
 Lachlan Cranswick(National Research Council of Canada)

Talks include:
   http://www.cins.ca/cpdw/program.html

  Introduction to Powder Diffraction and Powder Diffraction Hardware

  Introduction to the basics of crystallography

  Sample preparation, data collection considerations and phase
  identification using powder X-ray diffraction

  Introduction to Powder Profile Refinement

  Profile Refinement with GSAS

  Synchrotron and Neutron Experiments

  Freely available powder diffraction Software

  Beyond the Bragg peaks or why do we care about total scattering?

  Measuring total scattering X-ray and neutron data: where and how?

  What to do with your PDF: Modeling of disordered structures

--

Brief Pictorial History of the Rietveld Method

On the logo webpage, a brief pictorial history of the Rietveld method is
included:

   http://www.cins.ca/cpdw/logo.html

--

A poster for the workshop is downloadable at:

  http://www.cins.ca/cpdw/images/cpdw_poster_2007.pdf

If there are students and/or XRD users in your institute who might
benefit from attending such a workshop, we would be appreciate it if
this were brought to their attention. Please download the poster and
post on departmental notice boards if appropriate.

 

---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lc *at* bluehaze.com.au
Home Tel: (613) 584-4226   ;   Mobile/Cell: 613 401 3433   
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
tres importante de pourriels recue. Si vous n'obtenez pas la reponse
attendue, merci de bien vouloir renvoyer un message.)



RIET: Seventh Canadian Powder Diffraction Workshop - 16th to

2007-03-13 Thread Lachlan Cranswick

Seventh Canadian Powder Diffraction Workshop
Pavillon Ringuet, Université du Québec à Trois-Rivières, Québec, Canada
Wednesday 16th to Friday 18th of May, 2007
 
  http://www.cins.ca/cpdw/
 
 The third day of workshop is PDF (Pair Distribution Function) and 
  Total Scattering Analysis presented by Dr Thomas Proffen of Los 
  Alamos National Laboratory, USA


The main theme of the workshop is in the fundamentals of using powder
diffraction, and assisting participants in using the Rietveld method.
Lectures on a variety of topics are planned for the morning, with the
afternoon practical sessions concentrating on using GSAS for performing
Rietveld analysis for structure refinement and quantitative phase
analysis.

The first two days of this workshop concentrates on powder diffractoin
and Rietveld Analysis. The third day focusses on PDF (Pair Distribution
Function)/Total Scattering analysis of amorphous, disordered, poorly
crystalline or nano-crystalline materials.

Trois-Rivières is located roughly mid way between Montréal and Québec
City. The most convenient airport is Dorval International Airport (now
called Montréal-Trudeau Airport) in Montréal; and is a 75 minute drive from 
Montréal and from Québec City.
 
--

Directions and travel hints are given at:
  http://www.cins.ca/cpdw/travel.html
  
Venue information and accommodation options (which includes option of 2
nights on campus package at Cdn $90) at:
 http://www.cins.ca/cpdw/venue.html
and
 http://www.cins.ca/cpdw/accomm.html

--

Registration Costs (includes lunches, two dinners and taxes):
   University based (Student/Staff/Postdoc/Academic): Cdn $250
   Regular : 450 $ CAN 
 
Registration form is downloadable from the following webpage. Payment
options include bill, credit card and cheque.

  http://www.cins.ca/cpdw/registration.html

Registration deadline of 13th April, 2007.

--

Chair: Professor Jacques Huot (Université du Québec à Trois-Rivières)
 
Speakers:
 Dr Robert Von Dreele (Argonne National Laboratory, USA)
 Dr Angus Wilkinson   (Georgia Institute of Technology, USA)
 Dr Thomas Proffen(Los Alamos National Laboratory, USA)
 Dr Ian Swainson  (National Research Council of Canada)
 Lachlan Cranswick(National Research Council of Canada)
 
Talks include:
   http://www.cins.ca/cpdw/program.html
 
  Introduction to Powder Diffraction and Powder Diffraction Hardware  

  Introduction to the basics of crystallography

  Sample preparation, data collection considerations and phase
  identification using powder X-ray diffraction
 
  Introduction to Powder Profile Refinement
 
  Profile Refinement with GSAS
 
  Synchrotron and Neutron Experiments 
 
  Freely available powder diffraction Software 

  Beyond the Bragg peaks or why do we care about total scattering? 
 
  Measuring total scattering X-ray and neutron data: where and how?
 
  What to do with your PDF: Modeling of disordered structures

--
 
Brief Pictorial History of the Rietveld Method

On the logo webpage, a brief pictorial history of the Rietveld method is
included:

   http://www.cins.ca/cpdw/logo.html

--
 
A poster for the workshop is downloadable at:
 
  http://www.cins.ca/cpdw/images/cpdw_poster_2007.pdf
 
If there are students and/or XRD users in your institute who might
benefit from attending such a workshop, we would be appreciate it if this
were brought to their attention. Please download the poster and post on
departmental notice boards if appropriate.
 





---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lc *at* bluehaze.com.au
Home Tel: (613) 584-4226   ;   Mobile/Cell: 613 401 3433   
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
tres importante de pourriels recue. Si vous n'obtenez pas la reponse
attendue, merci de bien vouloir renvoyer un message.)



Re: Free software

2007-01-13 Thread Lachlan Cranswick


Please, someone could indicate free software that calculates areas under XRD
peaks?

There is a list of mostly free peak profiling programs at:

 http://www.ccp14.ac.uk/solution/peakprofiling/index.html

A suggestion would be to try them all out and see which one does 
the job best for you.

Lachlan

---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lc *at* bluehaze.com.au
Home Tel: (613) 584-4226   ;   Mobile/Cell: 613 401 3433   
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
tres importante de pourriels recue. Si vous n'obtenez pas la reponse
attendue, merci de bien vouloir renvoyer un message.)


RIET: November 2006 issue of the IUCr Computing Commission

2006-11-28 Thread Lachlan Cranswick

The November 2006 Seventh issue of the IUCr Computing Commission
newsletter is available as an Adobe Acrobat PDF file via:

  http://www.iucr.org/iucr-top/comm/ccom/newsletters/2006nov/

Besides having articles of general interest, this edition has
the theme:

   Understanding Crystal Structures

  Editors: Simon Parsons and Lachlan Cranswick

The list of articles in this edition is given below.

==
==

Understanding Crystal Structures:

* Multipurpose crystallochemical analysis with the program package TOPOS
  - Vladislav A. Blatov

* The XPac Program for Comparing Molecular Packings - Thomas Gelbrich

* The Pixel module of the OPiX computer program package: affordable
  calculation of intermolecular interaction energies for large organic
  molecules and crystals - Angelo Gavezzotti

* Quantifying the Similarity of Crystal Structures - Rene de Gelder

* Topological analysis of crystal structures - Oleg V. Dolomanov

* On the Detection of Solvent Accessible Voids in Crystal Structures
  with PLATON/SOLV - Anthony (Ton) L. Spek

==
==

Other Articles :

* The charge flipping algorithm: a powerful and universal tool for the a
  priori solution of crystal structures in any dimension - Gervais Chapuis
  and Lukas Palatinus

* cctbx news - Ralf W. Grosse-Kunstleve, Peter H. Zwart, Pavel V.
  Afonine, Thomas R. Ioerger and Paul D. Adams

* An integrated three-dimensional visualization system VESTA using
  wxWidgets - Koichi Momma and Fujio Izumi

* Visual Graphic Library VGLIB5 for Crystallographic Programs on Windows
  PCs - Kenji Okada, Ploenpit Boochatum, Keiichi Noguchi and Kenji Okuyama

* Notes on the calculation of the derivatives for least-squares crystal
  structure refinement - Riccardo Spagna

==
==

Call for Contributions to the Next CompComm Newsletter

The eigth issue of the Compcomm Newsletter is expected to appear around
November of 2007 with the primary theme to be determined. If no-one is
else is co-opted, the newsletter will be edited by Lachlan Cranswick.

Contributions would be also greatly appreciated on matters of general
interest to the crystallographic computing community, e.g. meeting
reports, future meetings, developments in software, algorithms, coding,
historical articles, programming languages, techniques and other news.

   http://www.iucr.org/iucr-top/comm/ccom/newsletters/ 

==
==

Previous Issues of the IUCr Computing Commission newsletter are
online:

2005

* Compcomm Newsletter No. 6, September 2005
  - Sixth issue with the theme of Presentations from the IUCr
  Crystallographic Computing School, Certosa di Pontignano, University of
  Siena, Tuscany, Italy, Thursday 18th - Tuesday 23rd August 2005.
   Newsletter collated by Lachlan Cranswick 

* Compcomm Newsletter No. 5, January 2005
  - Fifth issue with the theme of At Right Angles to Conventional
  Crystallographic reality: incommensurate structures, quasicrystals and
  pair distribution functions.
   Editors - Simon Billinge, Gervais Chapuis, Lachlan Cranswick 
 and Ron Lifshitz 

2004

* Compcomm Newsletter No. 4, August 2004
  - Fourth issue with the theme of Restraints, Constraints and using
  extra observables. 
   Editor - Lachlan Cranswick 

* Compcomm Newsletter No. 3, January 2004
  - Third issue - official announcement for the Siena Crystallographic
  Computing School (amongst other things). 
   Editor - Lachlan Cranswick 

2003

* Compcomm Newsletter No. 2, July 2003
  - Second issue - more crystallographic computing. 
   Editor - Lachlan Cranswick 

* Compcomm Newsletter No. 1, January 2003
  - First issue - programming resources and methods. 
   Editor - Lachlan Cranswick 
 
==
==
---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
NEW E-mail / courriel:  lc *at* bluehaze.com.au
Home Tel: (613) 584-4226   ;   Mobile/Cell: 613 401 3433   
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de

RE: Mathematics - Fundamentals of Powder Diffraction and

2004-11-04 Thread Lachlan Cranswick


Or newer book
Fundamentals of Powder Diffraction and Structural Characterization of
Materials
at
http://www.springeronline.com/sgw/cda/frontpage/0,0,4-0-22-33289750-0,0.html
?referer=www.springeronline.com/isbn/1-4020-7365-8

I am in the process of writing a review of Fundamentals of Powder
Diffraction and Structural Characterization of Materials by Vitalij
Pecharsky, and Peter Zavalij. (First I need to get the time to finish it
- only 2/3rds through). But based on those 2/3rds, it is an excellent
book and probably the best modern text I have come across with respect
to powder diffraction. Very good balance of theory vs practice with
general advice and pitfalls to be aware of.  It is also internet
aware of the available software out there that people would need to know
about for performing powder diffraction. The book includes a CD of the
data mentioned in the text so that you can also try out the problems
described in the book.

There was a comment on this list previously that the book is not cheap.
$163 is not a petty cash job and could severely interfere with a
student's beer/tinned tuna/general slum living budget. Publishers need to
be severely pole-axed about the cost of modern textbooks. While
difficult for a student or laboring scientist to afford - it would be
worth getting for a laboratory or library. Seeing a more affordable
paperback copy produced would also be nice to help get this into the
hands of individuals.

Lachlan.


---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
E-mail / courriel: [EMAIL PROTECTED]   Home Tel: (613) 584-4226
Mobile/Cell: 613 401 3433   WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0

(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)

(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantité
très importante de pourriels reçue. Si vous n'obtenez pas la réponse
attendue, merci de bien vouloir renvoyer un message.)



Re: RIET:STX:Latest IUCr Commission on Powder Diffraction Newsletteron-line

2001-09-04 Thread Lachlan Cranswick


(Cc'ing this Brian McMahon who overseas the IUCr's internet facilities)

I should accept some culpability here as I was mainly checking the 
European mirrors to see that the CPD page was up to date.

Every IUCr mirror except that of the US one seems to have
the latest CPD Newsletter as given in the following web addresses.

Lachlan.

At 15:48 04/09/01 -0400, Brian H. Toby wrote:
Paolo,

I am not sure who I should tell, but the US page
(http://www.us.iucr.org/iucr-top/comm/cpd/Newsletters/) is very far out
of date w/r to the main site (it lists issue #22 as the most recent).

Brian

Lachlan Cranswick wrote:
 
 Sent on behalf of Paolo Scardi:
 
 The IUCr Commission on Powder Diffraction issues a free hardcopy
 newsletter that is available to anyone who contacts the
 CPD chairman to get added to the distribution list:
  prof. Paolo Scardi (E-mail: [EMAIL PROTECTED] )
 
 As explained below, a PDF version is also available:
 
 No. 25 of the CPD Newsletter is devoted to Structure Solution
 from Powder Diffractometery (SDPD)  with Bill David of
 ISIS - CLRC Rutherford Lab, UK as the editor:
 
 In this issue there are articles by I Madsen, D Balzar,
 A Le Bail, L M D Cranswick, L B McCusker, Ch Baerlocher,
 T Wessels, P Sieger, R. Dinnebier, K Shankland, W I F David,
 P W Stephens, S Pagola, D S Bohle, A D Kosar, A N Fitch,
 G B M Vaughan, A J Mora, R B von Dreele, L Smrcok, M Durik,
 K M D Harris, R L Johnson, E Tedesco, G W Warner, N Shankland,
 A Kennedy, C S Frampton, A Florence, A Altomare, C Giacovazzo,
 A G G Moliterni, R Rizzi,
 
 The PDF of the newsletter can be viewed (as well as back issues)
 via the IUCr website or any of its mirrors:
 
http://www.iucr.org/iucr-top/comm/cpd/Newsletters/
http://www.se.iucr.org/iucr-top/comm/cpd/Newsletters/
http://www.ch.iucr.org/iucr-top/comm/cpd/Newsletters/
http://www.us.iucr.org/iucr-top/comm/cpd/Newsletters/
http://www.au.iucr.org/iucr-top/comm/cpd/Newsletters/
http://www.za.iucr.org/iucr-top/comm/cpd/Newsletters/
http://www.il.iucr.org/iucr-top/comm/cpd/Newsletters/
http://www.fr.iucr.org/iucr-top/comm/cpd/Newsletters/
http://www.ru.iucr.org/iucr-top/comm/cpd/Newsletters/
 
 As a bonus, Outcomes of the International Union of Crystallography
 Commission on Powder Diffraction Round Robin on Quantitative Phase
 Analysis samples 1a to 1h: Ian Madsen, Nicola Scarlett, Lachlan Cranswick
 and Thuang, Lwin can also be downloaded via the link
Annex to the newsletter (1.8MB)
 
 
 
 The next issue of the CPD Newsletter will be edited by Robert Dinnebier
 to appear in  autumn of 2001.
 
 Robert will greatly appreciate contributions from readers on matters of
 interest to the powder diffraction community, e.g. meeting reports,
 future meetings, developments in instruments, techniques and news of
 general interest. Please contact him for sending articles and suggestions.
 Software developments can be addressed directly to Lachlan Cranswick;
 or to the Editor of Newsletter No 26:
 
 Dr R. E. Dinnebier (Robert)
 Max-Planck-Institut fur Festkorperforschung
 Heisenbergstrasse 1
 D-70569 Stuttgart
 Germany
 E-mail: [EMAIL PROTECTED] 
 
 --+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+
 --+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+
 
 Lachlan.
 
 ---
 Lachlan M. D. Cranswick
 Collaborative Computational Project No 14 (CCP14)
 for Single Crystal and Powder Diffraction
   Birkbeck University of London and Daresbury Laboratory
 Postal Address: CCP14 - School of Crystallography,
 Birkbeck College,
 Malet Street, Bloomsbury,
 WC1E 7HX, London,  UK
 Tel: (+44) 020 7631 6849   Fax: (+44) 020 7631 6803
 E-mail: [EMAIL PROTECTED]
 WWW: http://www.ccp14.ac.uk

-- 

Brian H. Toby, Ph.D.Leader, Crystallography Team
[EMAIL PROTECTED]  NIST Center for Neutron Research, Stop 8562
voice: 301-975-4297 National Institute of Standards  Technology
FAX: 301-921-9847Gaithersburg, MD 20899-8562
http://www.ncnr.nist.gov/xtal




---
Lachlan M. D. Cranswick
Collaborative Computational Project No 14 (CCP14)
for Single Crystal and Powder Diffraction
  Birkbeck University of London and Daresbury Laboratory 
Postal Address: CCP14 - School of Crystallography,
Birkbeck College,
Malet Street, Bloomsbury,
WC1E 7HX, London,  UK
Tel: (+44) 020 7631 6849   Fax: (+44) 020 7631 6803
E-mail: [EMAIL PROTECTED]
WWW: http://www.ccp14.ac.uk




RIET/SDPD: New Crysfire powder indexing suite from CCP14 website

2001-08-23 Thread Lachlan Cranswick


As per the minor bug discussed on the Rietveld list.  A new update
version of Robin Shirley's Crysfire is available from the CCP14 
website:

(This minor version update fixes a problem when passing 
large  100 degree 2-theta values to Dicvol. )

Crysfire Tutorials and homepage:

   http://www.ccp14.ac.uk/tutorial/crys/   

Crysfire downloads:

UK: http://www.ccp14.ac.uk/ccp/web-mirrors/crys-r-shirley/
Canada: http://ccp14.sims.nrc.ca/ccp/web-mirrors/crys-r-shirley/

Lachlan.

---
Lachlan M. D. Cranswick
Collaborative Computational Project No 14 (CCP14)
for Single Crystal and Powder Diffraction
  Birkbeck University of London and Daresbury Laboratory 
Postal Address: CCP14 - School of Crystallography,
Birkbeck College,
Malet Street, Bloomsbury,
WC1E 7HX, London,  UK
Tel: (+44) 020 7631 6849   Fax: (+44) 020 7631 6803
E-mail: [EMAIL PROTECTED]
WWW: http://www.ccp14.ac.uk




Re: Crysfire can save unreadable file for Dicvol

2001-08-21 Thread Lachlan Cranswick


Do you have an example Crysfire file (and raw data file) 
you could Email privately to me - to reproduce this?

Lachlan.

At 12:56 21/08/01 +0100, you wrote:
Crysfire seems to be unable to export any 2theta's more than 100 degrees to
*.dvd file. It writes * symbols which cause
ERROR IN READING when Crysfire tries to run Dicvol after quitting.

Of course, it is a problem only if you have small cell with high symmetry...

Best regards,
Maxim Avdeev

++
Dr. Maxim Avdeev
Department of Ceramics and Glass Engineering
University of Aveiro
3810-193, Aveiro
Portugal
Ph: +351 234 370 354
Fax: +351 234 425 300
E-mail: [EMAIL PROTECTED]
++

---
Lachlan M. D. Cranswick
Collaborative Computational Project No 14 (CCP14)
for Single Crystal and Powder Diffraction
  Birkbeck University of London and Daresbury Laboratory 
Postal Address: CCP14 - School of Crystallography,
Birkbeck College,
Malet Street, Bloomsbury,
WC1E 7HX, London,  UK
Tel: (+44) 020 7631 6849   Fax: (+44) 020 7631 6803
E-mail: [EMAIL PROTECTED]
WWW: http://www.ccp14.ac.uk




STX:RIET: cumulative chi squared plots - in new Version of Brian Toby's EXPGUI GSAS Interface

2001-07-13 Thread Lachlan Cranswick



There is a new version of Brian Toby's EXPGUI interface for GSAS (which
includes the Liveplot program) - which runs on Windows and UNIX.

Besides the ability to now graphically fixed background points; another 
new feature is cumulative chi squared plots [as described by 
Bill David in Beyond least-squares analysis in profile refinement;
Accuracy in Powder Diffraction-III, 2001]

There is a CCP14 page showing EXPGUI in action with this feature - 
comparing:
 -   Fixed Count Time X-ray Data
 -   Variable Count Time X-ray (VCT) Data  
 (using Rod Hill and Ian Madsen's published VCT data collection method)
 -   Constant Wavelength Neutron data

   http://www.ccp14.ac.uk/solution/gsas/cumul_chi_sq_expgui.html

This includes links to freely available VCT source code, documentation and 
DOS executables by Rod Hill and Ian Madsen - data logging command code is 
presently optimised to work with a Philips 1710 controller.

(would it be correct to assume that most users of standard commercial
diffraction equipment and XRD control software are presently hamstrung in 
only being able to collect old fashioned fixed count time (FCT) format 
for structure solution and refinement?)

--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+
--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+

The following is from a Brian Toby announcement  - as people on the EXPGUI 
mailing list already know.

--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+

A new alpha test version of EXPGUI has been placed in 
ftp://ftp.ncnr.nist.gov/pub/cryst/gsas/. 

Download 
ftp://ftp.ncnr.nist.gov/pub/cryst/gsas/expgui_alpha.exe
or 
ftp://ftp.ncnr.nist.gov/pub/cryst/gsas/expgui_ALPHA.tar.gz

Please use this version of EXPGUI only with the latest versions of GSAS
(July 2001). If you need the July 2001 GSAS version for SGI, or want an
easy way to install on Linux (using RPM) contact me.

What's new:
Bill David's nice cumulative chi squared plot (from 
his excellent remote-control talk at APD-III)
A nice tool for fixed background points
More refinement controls 

See some web pages for more:
   http://www.ncnr.nist.gov/xtal/software/expgui/alpha/liveplot.html
   http://www.ncnr.nist.gov/xtal/software/expgui/alpha/expgui1.html
   http://www.ncnr.nist.gov/xtal/software/expgui/alpha/wishlist.html

--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+
--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+--+

---
Lachlan M. D. Cranswick
Geochemistry - Lamont-Doherty Earth Observatory, Columbia University
PO Box 1000, 61 Route 9W Palisades, New York 10964-1000 USA
Tel:  (845) 365-8662  E-mail: [EMAIL PROTECTED]
Fax:  (845) 365-8155   WWW: http://www.ldeo.columbia.edu/~lachlan/
  CCP14 Xtal Software Website: http://www.ccp14.ac.uk





RIET: Structures for Sodium Oxalate (Na2 C2 O4)?

2001-06-15 Thread Lachlan Cranswick


Does anyone have references for structures relating to 
Sodium Oxalate (Na2 C2 O4)?

(There seems to be nothing in the ICDD database but you
would normally think someone has done this in the past(?))

Also, are there any papers exploring the phase equilibria of
Na2 C2 O4  - perferably giving crystal structures or references?

Thanks in advance,

Lachlan.


---
Lachlan M. D. Cranswick
Geochemistry - Lamont-Doherty Earth Observatory, Columbia University
PO Box 1000, 61 Route 9W Palisades, New York 10964-1000 USA
Tel:  (845) 365-8662  E-mail: [EMAIL PROTECTED]
Fax:  (845) 365-8155   WWW: http://www.ldeo.columbia.edu/~lachlan/
  CCP14 Xtal Software Website: http://www.ccp14.ac.uk





RE: Problems with GSAS and Win ME

2001-06-14 Thread Lachlan Cranswick


Dear Rietveld list subscribers,

I installed GSASkit and EXPGUI on a Windows ME, but the grafic routines
(rawplot, powplot, etc...) don't work: they give me an
insufficient memory
error. Excuse me for this stupid question, but I can't solve it!

At 08:45 AM 6/14/01 +0200, you wrote:
Dear Mario,
from my  experience Windows ME has a lot of problem with the DOS shell. It
seems a compatibility problem with certain Mother Boards. I still have
problems with WinGX and ME. Does anybody know how to fix it ?
thank you
Davide


Will using Brian Toby's EXPGUI allow you to get some GSAS happy graphics and
control happening under Windows ME?

EXPGUI for Windows installation:
US:
 http://www.ncnr.nist.gov/programs/crystallography/software/expgui/expgui_Wi
n_readme.html

UK Mirror:
 http://www.ccp14.ac.uk/ccp/web-mirrors/briantoby/programs/crystallography/s
oftware/expgui/expgui_Win_readme.html 

Lachlan.

---
Lachlan M. D. Cranswick
Geochemistry - Lamont-Doherty Earth Observatory, Columbia University
PO Box 1000, 61 Route 9W Palisades, New York 10964-1000 USA
Tel:  (845) 365-8662  E-mail: [EMAIL PROTECTED]
Fax:  (845) 365-8155   WWW: http://www.ldeo.columbia.edu/~lachlan/
  CCP14 Xtal Software Website: http://www.ccp14.ac.uk





Re: Software request for index the powder diffraction data.. !!

2001-05-23 Thread Lachlan Cranswick




Now i am doing powder also, I have the data of one of the sample from
the powder diffraction machine in the ascii xy formate (Two columns), I
would like to index the data and to get the cell. 

 I kindly request to all, please tell me the software for the cell
determination from the powder data, and index the data. Please tell the
software and where it availalbe.

For lists of available software check out:

  Data Conversion for Powder Diffraction
   http://www.ccp14.ac.uk/solution/powderdataconv/index.html

  Peak Find/Profiling Software for Powder Diffraction 
   http://www.ccp14.ac.uk/solution/peakprofiling/index.html

  Indexing Software for Powders
   http://www.ccp14.ac.uk/solution/indexing/index.html

(Including:  Publication Reference List.

 Extracts from the 1957 M. Buerger Zeit. Krist. Paper on 
Reduced Cells (Including scanned images of Tables 2, 3 and 4 
 with comments/corrections by Ross Angel)

 Criteria for recognising the Best Cell from Powder Indexing 
 and Hints on Recognising Pathologically Nasty Cells )

--

As an initial suggestion:

XFIT for Windows to profile the peaks to get peak positions:
 
  http://www.ccp14.ac.uk/tutorial/xfit-95/xfit.htm

Example tutorial for laboratory data (Empirical Peak Profiling):
  http://www.ccp14.ac.uk/tutorial/xfit-95/liti/empirical.htm
or using fundamental parameters method:
  http://www.ccp14.ac.uk/tutorial/xfit-95/liti/rwfunpar.htm

-
For XFIT to be happy, you will have to conver the xy format to something
like CPI or a RIET7 dat file.

ConvX:
  http://www.ceramics.irl.cri.nz/Convert.htm
Powder
  http://www.chem.t.u-tokyo.ac.jp/appchem/labs/kitazawa/dragoe/research/soft
ware/software.html
  http://www.ccp14.ac.uk/ccp/web-mirrors/ndragoe/appchem/labs/kitazawa/drago
e/html/software.html
---

Crysfire for indexing (which links to 8 different indexing programs):
(and reads XFIT peak profiling files)

Download and tutorials:

  http://www.ccp14.ac.uk/tutorial/crys/index.html

-

Chekcell to graphically evaluate trial solutions, run LePage, etc -  and have 
a chance to quickly find likely spacegroups:
(which reads CPI, Riet7 - XFIT and Crysfire result files)

  http://www.ccp14.ac.uk/tutorial/lmgp/index.html#chekcell

Download:
  http://www.ccp14.ac.uk/ccp/web-mirrors/lmgp-laugier-bochu/
  http://ccp14.sims.nrc.ca/ccp/web-mirrors/lmgp-laugier-bochu/

---

Then you might use a Rietveld program such as Fullprof or Rietica, etc
to do a Le Bail fit up to high angle to test trial cells and spacegroups
using a full profile method:

  http://www.ccp14.ac.uk/solution/lebail/index.html

---

Lachlan.


---
Lachlan M. D. Cranswick
Geochemistry - Lamont-Doherty Earth Observatory, Columbia University
PO Box 1000, 61 Route 9W Palisades, New York 10964-1000 USA
Tel:  (845) 365-8662  E-mail: [EMAIL PROTECTED]
Fax:  (845) 365-8155   WWW: http://www.ldeo.columbia.edu/~lachlan/
  CCP14 Xtal Software Website: http://www.ccp14.ac.uk





Re: GSAS on layered clay minerals

2001-04-19 Thread Lachlan Cranswick



   2) Layered calys show a preferred orientation along the 001 planes due
the layered nature of the mineral. How should I use the "Preferred
orientation option" in GSAS? I cannot find any explanation in the GSAS
manual.

EXPGUI Graphical User Interface for GSAS by Brian Toby provides a very easy 
in to using the Spherical Harmonics preferred orientation options within GSAS
(as well as the March Dollase).
This can handle very nasty preferred orientation problems (assuming it is
preferred orientation that is causing the misfits)

http://www.ccp14.ac.uk/solution/gsas/spher_harmonics_expgui.html
(this includes both instructions for using EXPEDT and EXPGUI)

EXPGUI information and download:

  http://www.ncnr.nist.gov/programs/crystallography/software/expgui/expgui_i
ntro.html
Mirrors:
  http://www.ccp14.ac.uk/ccp/web-mirrors/briantoby/programs/crystallography/
software/expgui/expgui_intro.html
  http://ccp14.sims.nrc.ca/ccp/web-mirrors/briantoby/programs/crystallograph
y/software/expgui/expgui_intro.html

Download FTP Site and Mirrors

  ftp://ftp.ncnr.nist.gov/pub/cryst/
Mirrors:
  http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/briantoby/pub/cryst/
  http://ccp14.sims.nrc.ca/ccp/ccp14/ftp-mirror/briantoby/pub/cryst/

I believe this pretty much assumes you have (or will) read the 
following paper to understand what is going on:  Von  Dreele, R. B. (1997). 
Quantitative texture analysis by Rietveld refinement. J. Appl. 
Cryst. 30, 517-525. 

Lachlan.

---
Lachlan M. D. Cranswick
Geochemistry - Lamont-Doherty Earth Observatory, Columbia University
PO Box 1000, 61 Route 9W Palisades, New York 10964-1000 USA
Tel:  (845) 365-8662   Fax:  (845) 365-8155 
E-mail: [EMAIL PROTECTED]  WWW: http://www.ldeo.columbia.edu
   CCP14 Xtal Software Website: http://www.ccp14.ac.uk





RIET: R-factors variation for bond-restrained vs unrestrained refinements

2001-04-15 Thread Lachlan Cranswick



For people using bond-restraints on medium to large inorganic/zeolite 
structures to keep things physically reasonable during Rietveld
refinement (for data of moderate quality): are there any comments on 
how R-factors tend to vary if restraints are released - or set to near 
zero values.

Are there negligible drops in R-factors as atoms start wandering away
on a  holiday in unrestrained refinements vs restrained refinements?  
(this assumes the model is basically correct)

It would be interesting to hear also on this topic for organics if
people have the time.

Thanks in advance,

Lachlan.

---
Lachlan M. D. Cranswick
Geochemistry - Lamont-Doherty Earth Observatory, Columbia University
PO Box 1000, 61 Route 9W Palisades, New York 10964-1000 USA
Tel:  (845) 365-8662   Fax:  (845) 365-8155 
E-mail: [EMAIL PROTECTED]  WWW: http://www.ldeo.columbia.edu
   CCP14 Xtal Software Website: http://www.ccp14.ac.uk





Re: Neutron diffraction with boron

2001-03-29 Thread Lachlan Cranswick


Is it really
worth trying to belittle what should turn out to be excellent science? 

A serendipity case. Once more. Where is excellency exactlly,
according to you ? I repeat that excellency would be to produce
a theory which would have allowed to predict the MgB2
superconductor properties. Then, the need for chance in order
to disclose it would have been unnecessary.

"Chance favours the prepared mind" - Louis Pasteur   ???

but 

  "Non est ars quae ad effectum casu venit"
  (That which achieves its effect by accident is not art)
 Seneca, the Younger (4 B.C. - A.D. 65)

Though if serendipity was not allowed in science?

Lachlan.

Lachlan M. D. Cranswick
Geochemistry - Lamont-Doherty Earth Observatory, Columbia University
PO Box 1000, 61 Route 9W Palisades, New York 10964-1000 USA
Tel:  (845) 365-8662   Fax:  (845) 365-8155 
E-mail: [EMAIL PROTECTED]  WWW: http://www.ldeo.columbia.edu
   CCP14 Xtal Software Website: http://www.ccp14.ac.uk





Re: All you wanted to know about the Rietveld mailing list

2001-03-28 Thread Lachlan Cranswick


I will greatly appreciate if somebody can give me a summary of what have 
been done before I sign up to this group

There is a very nice summary prepared by Lachlan Cranswick on 
http://crystsun1.unige.ch/stxnews/riet/welcome.htm

It contains among many other things a pointer to the mail archives set up 
by Armel le Bail, and everyone would profit from book marking it.

The above website really needs an update.
Hope to interlink the following with Rietveld List Homepage 
when free time permits.


There are various question and "discussion pages" - many based
on using Rietveld Mailing list posts at:

http://www.ccp14.ac.uk/solution/

(Plus tutorials for many Rietveld packages via:
http://www.ccp14.ac.uk/tutorial/   )

e.g.:

Automatic Divergence Slits (ADS) and Rietveld Analysis
  http://www.ccp14.ac.uk/solution/automatic_divergence_slits_rietveld.htm

Calibration standards for Powder Diffraction
  http://www.ccp14.ac.uk/solution/calibration/index.html

Combined X-ray / Neutron Rietveld Refinement
  http://www.ccp14.ac.uk/solution/calibration/index.html
 
LeBail Method for Intensity Extraction
  http://www.ccp14.ac.uk/solution/lebail/index.html

Mass absorption coefficients : Resources for estimating them.
  http://www.ccp14.ac.uk/solution/absorption_coefficients.htm

Neutron Scattering Lengths
  http://www.ccp14.ac.uk/solution/neutron_scat_lenghts.html

Pawley Method
  http://www.ccp14.ac.uk/solution/pawley/index.html

PDF, High Q Powder diffraction Analysis Software
  http://www.ccp14.ac.uk/solution/high_q_pdf/index.html

Powder Diffraction: Mounting Samples in Powder X-ray Diffraction
  http://www.ccp14.ac.uk/solution/powdermounts.htm

Powder Diffraction Structure Solution Pathways
  http://www.ccp14.ac.uk/solution/powder_structure_solution_pathways/index.html

Restrained Rietveld Refinement of Organics
  http://www.ccp14.ac.uk/solution/restrained_rietveld/index.html

Rietveld and Rietveld ESD Literature
  http://www.ccp14.ac.uk/solution/rietveld_and_esds/index.html

R and fit factors for Rietveld Analysis, Refining on R-Bragg, 
and Powder Calibration Standards for INEL PSD (Position Sensitive
 Detector)
  http://www.ccp14.ac.uk/solution/rietveld_r_factors/index.html

Rietveld programs that have the ability to generate and view 
electron density Fourier Contour  maps
  http://www.ccp14.ac.uk/solution/rietveld_fourier_maps/index.html

Spray Drying and Preferred Orientation
  http://www.ccp14.ac.uk/solution/spraydry.htm

TOF (Time of Flight) Neutron Diffraction Resources and Code
  http://www.ccp14.ac.uk/solution/tofneutron/index.html

Zero shift vs sample offset
  http://www.ccp14.ac.uk/solution/zero-off.htm



Any corrections - additions, comments to the above discussion pages 
appreciated.  Is easy to add them in.

Lachlan.

PS:  Have been boring everyone and their dog about the following
as it has caused known damage already:

If you have a Linux PC or UNIX machines for crystallographic
applications that are visible to the internet - you may 
like to make sure it is properly patched with security fixes - 
especially with the latest version of the BIND deamon - which
on many Linux installations, is enabled by default
  (in Redhat, check as root using the Redhat "setup" program)

Refer:
  
"Lion Internet Worm" for Linux - "virtually idiot proof,
fire-and-forget [hacker] tool"

Automatically finds explotable UNIX server, cracks them via
BIND exploit, installs itself on the server - continues 
on ad. infinitum.

Time wasting web-references given below.

Lachlan.

"Lion Internet Worm" DDOS Targeting Unix Systems 
  (includes a link to a detection program)
 http://www.nipc.gov/warnings/advisories/2001/01-005.htm 

Highly destructive Linux worm mutating:
http://www.theregister.co.uk/content/8/17929.html 

Extracts:

"This one includes a feature similar to one in the Ramen
worm, which altered the Web pages of hacked HTTP
servers with the message "Hackers love
noodles," signed by the "RameN Crew." 
The new Lion worm sets up an HTTP server on port
27374 and erects a page bearing greetz from the Lion
crew, Fearnow told us. 

All versions (there are three now) are virtually idiot proof,
fire-and-forget tools. Each package contains a scanner
which generates random class B addresses searching for an
opening on port 53. It then queries the version, and if it
finds it's vulnerable, runs a well-known BIND 8 transaction
signature (TSIG) handling code exploit, and installs the t0rn
rootkit." 

"We were hasty this week in our initial coverage, where we
took a swipe at the FBI's National Infrastructure Protection
Center (NIPC) over a Lion advisory bulletin of theirs which
we deemed alarmist." 

"So the NIPC bulletin is a bit gaseous, but not as grossly
flatulent as we'd thought." 


Redhat worm touts instant noodles ('Ramen' worm):
  http://www.the

RIET:STX:Clay: Conference Reminders: APD III - NIST, USA. April 2001 and Size/StrainTrento, Italy December 2001

2001-03-18 Thread Lachlan Cranswick


Posted on behalf of Paolo Scardi ([EMAIL PROTECTED])
---+---+---+---+---+---+---+---+---+---+---+---+---+---+---+---+

A reminder that information on the following two conferences can
be obtained off the World Wide Web:



 NIST - Accuracy in Powder Diffraction (APD) III 22th-25th April 2001. 
   Gaithersburg, Maryland, USA
  
 http://bragg.ing.unitn.it/apd3/

Lecture Streams presently cover:

  http://bragg.ing.unitn.it/apd3/Invited_speakers/invited_speakers.html

   Instrumentation, Optics Characterisation and Powder Diffraction Techniques

   Structure Solution and Refinement

   Microstructure, Lattice Defects and Residual Stress

   Phase Identification and Quantification

   Metrology

   Non-ambient Powder Diffraction



Size-Strain III 2th-6th December 2001 - Trento, Italy - 

"Analysis of Microstructure and Residual Stress by Diffraction Methods"

"The 3rd Size-Strain conference "Analysis of microstructure and 
residual stress by diffraction methods" (SS-III) is intended as a 
continuation of the successful series initiated in 1995 (Liptovsky
Mikulas, Slovakia) and continued in 1998 (Freiberg, Germany)"

  http://bragg.ing.unitn.it/sizestrain/

---+---+---+---+---+---+---+---+---+---+---+---+---+---+---+---+

Lachlan M. D. Cranswick
Geochemistry - Lamont-Doherty Earth Observatory, Columbia University
PO Box 1000, 61 Route 9W Palisades, New York 10964-1000 USA
Tel:  (845) 359-8302   Fax:  (845) 365-8155 
E-mail: [EMAIL PROTECTED]  WWW: http://www.ldeo.columbia.edu
   CCP14 Xtal Software Website: http://www.ccp14.ac.uk





Re: Difference in GSAS and DBWS/Fullprof

2001-01-05 Thread Lachlan Cranswick


If there could be something "subtle" going on with the control file - is it 
possible to get the data and GSAS, Fullprof, and DBWS control files 
on a web or ftp site for general perusal? 

Lachlan.



I pretty sure this is not a problem with space group settings, bacause:
a) I have descripbed the structure in various space groups in both GSAS and
DBWS/Fullprof and the difference is always the same
b) the problem is in one single peak only
c) I have imported the GSAS .EXP-file into Cerius2 to draw the structure,
and it appears just as I intended it to.

Regards
Magnus

At 11:53 05.01.01 +, you wrote:

 Doing Rietveld refinement with GSAS, I get close to zero calculated
 intensity in the 110 peak. The rest of the pattern fits nicely. I have
 tried to set POLA to diffent values between 0 and 1 (usually I lock it at
 0.98), and I have also tried the three possible settings of IPOL. None of
 this has any significant influence on the calculated intensity of 110.
 
 If I insert my refined structure model into DBWS, I immediately get
 sensible intensity in 110. The same happened when a colleague tried it in
 Fullprof. The calculated structure factor for the peak is similar in GSAS
 and DBWS. 
 
 Does anybody have a idea of what I can be doing wrong? Or can it be a
 problem with GSAS? I'm currently using the Linux version, but I have also
 tried older UNIX versions.

The main occassions I have encountered this type of behaviour
(besides errors in structure input) is when different 
default settings of the spacegroup are assumed by different
Rietveld programs.
Might this mean the structure has to be transformed into a
different spacegroup setting for which GSAS is the default?

Inserting the cubic silicon metal co-ordinates directly
from the ICSD can cause initial mayhem with various
Rietvelds due to this. 

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: [EMAIL PROTECTED]  Ext: 3703  Room C14
   http://www.ccp14.ac.uk





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: [EMAIL PROTECTED]  Ext: 3703  Room C14
   http://www.ccp14.ac.uk





Re: simulating powder pattern from hkl-list

2000-10-26 Thread Lachlan Cranswick



I guess the easiest (for me as a GSAS user) would be load it into 
GSAS, but how?
Alternative suggestions welcome.
Or if somebody could just send me a CuKalfa pattern of jennite, that 
would do the trick also.

Can't find jennite in the ICSD but it is possible to do what is
required in Koalariet (and in theory any Rietveld program that can make 
use of an HKL and intensity list for Quantitative Analysis
purposes).  Email over your Cell/spacegroup and HKL/intensity file 
and it should be a 5 minute job (possible X hour job if you have
not used Koalariet before?)



For the archive, following is the style of format needed
by Koalariet (retrieved from a 4 year old CD-ROM backup).

(it requires a dummy DAT file to refine on - be careful that
if the intensities in the HKL list already include LP and other
factors affecting intensity - you need to REM these out
of the Koalariet input input file).

Lachlan.

PS:  Are there any other software alternatives for doing this?

PPS:  HKL/Intensity file followed by Koalariet INP file.
Last column is the intensity.



Begin_hklList
  1   1   1   8  2.93784 30.40117 1572.33100
  0   0   2   6  2.54424 35.24706 282.30254
  0   2   2  12  1.79905 50.70286 810.45194
  1   1   3  24  1.53424 60.27447 522.89741
  2   2   2   8  1.46892 63.25546 87.87945
  0   0   4   6  1.27212 74.53293 82.58250
  1   3   3  24  1.16738 82.57734 165.77594
  0   2   4  24  1.13782 85.21853 108.53037
  2   2   4  24  1.03868 95.73763 136.22942
End_hklList


   include "c:\koalarie\std.inp" 


'   global_do_errors
global_iters 9
global_r_wp 74.265
global_r_exp6.327
global_r_p_dash 68.473

   xdd  c:\lachlan\calc\doobry.dat   c:\lachlan\calc\doobry.cal

'   xdd_finish_th2 70

'--
' Instrument bit for Philips  PW1050  X'Pert systems   Cu LFF Tube

CUKA5
xdd_diffractometer_radius   173
xdd_divergence_fixed_angle1.0
   'xdd_linear_absorption_coefficient60.0 
xdd_receiving_slit_width  0.02

xdd_length_of_tube_filament  11.0
xdd_sample_length15.0
xdd_receiving_slit_length11.0
xdd_primary_soller_angle  5.1
xdd_secondary_soller_angle5.1 

'   LP_FACTOR(!th2_mono, 17)

' 

  ZERO_ERROR(!ze1,  0.0)
' SD(1sd, 0.0)  
'   Sample displacement

  ONE_ON_X(!one1, 2503.97535)
  xdd_bkg40.2067 27.5457 -29.5217 13.0170

'-

STR(F_M_3_M) '  c-ZrO2 - Mg Stabilized

a  !p3a  5.08850
b  !p3a  5.08850
c  !p3a  5.08850
al90.0
be90.0
ga90.0
scale  5.07611449
CS( !cs4, 1340.59231)
MS( !ms4, 0.03227  )' Microstrain  
MVW(388.563, 131.7557, 100.000)

use_hkl_intensity_file c:\lachlan\calc\synox4.hkl



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: [EMAIL PROTECTED]  Ext: 3703  Room C14
   http://www.ccp14.ac.uk




Re: fundamental parameters Rietveld refinement

2000-08-14 Thread Lachlan Cranswick


At 08:49 14/08/00 -0500, you wrote:
I recently have tried, for the first time, the fundamental parameters
approach to fitting powder diffraction data using the XFIT program.  To the
best of my knowledge I am using a reasonably well aligned system (with a
theta compensating slit in place of a fixed divergence slit), yet when I
refine on all of the geometrical and instrumental parameters the projected
x-ray source width (nominally 0.04 mm at about 6 degree takeoff angle) and
the receiving slit width (0.2 mm) both refine to values near zero while the
remaining parameters seem reasonable.  I would appreciate any insights on
this problem.


Karl M. Unruh  Be very, very careful what you put into
Department of Physicsthat head, because you will never, ever
  and Astronomyget it out.
University of Delaware
Newark, DE 19716
Cardinal Wolsey

What type of sample are you running and is it a very well defined
standard?  If not a well defined standard (annealed Cubic Y2O3 is
excellent), this can result in the above.

You have to be careful of refining too many geometry parameters
at once or this can be the type of effect you can see.  To check if
the XRD equipment is kosher, I normally would run annealed Cubic Y2O3
and only refine the Sollers Slits angles and Receiving slit height.  
If these do not go close to measured values (and sample and sample prep 
are good) it could be telling you there is a problem with the XRD 
configuration that needs to be looked at before running further samples.

I have only doing this for real on fixed divergence slit instruments.
Other people may have better suggestions on how far you can get away
with refining on geometry parameters.

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: [EMAIL PROTECTED]  Ext: 3703  Room C14
   http://www.ccp14.ac.uk




Re: New Versions of GSAS

2000-08-14 Thread Lachlan Cranswick



New MS-DOS/Win and Linux versions of GSAS have been placed on the LANL ftp 
server for GSAS. The principal fix was to deal with powder data sets with 
zeros in the profile. Typically this was the last step in the scan because 
of a miscount in the number of steps. The latest version of GENLES gave 
"divide by zero" errors due to this problem. This has now been fixed by 
flagging such points as "excluded".
A new GSAS Manual is in the works and should be released soon.
Bob Von Dreele

The GSAS distribution has been updated at the CCP14 mirrors:
  
UK: http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/gsas/public/gsas/
AU:
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/gsas
/public/gsas/
CA: http://ccp14.sims.nrc.ca/ccp/ccp14/ftp-mirror/gsas/public/gsas/

GSAS Tutorials and Resources Page:
   http://www.ccp14.ac.uk/solution/gsas/

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: [EMAIL PROTECTED]  Ext: 3703  Room C14
   http://www.ccp14.ac.uk




Mirrored GSAS distribution sites Re: New version of PC-GSAS

2000-03-03 Thread Lachlan Cranswick


To help negate slow download via congested internet links
is mirrored at the CCP14 based mirrors.

The latest PS-GSAS: 
   (main site) ftp://ftp.lanl.gov/public/gsas/ms-dos/

In England at:
   http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/gsas/public/gsas/ms-dos/
   ftp://ftp.ccp14.dl.ac.uk/ccp14/ftp-mirror/gsas/public/gsas/ms-dos/

In Canada at:
   http://ccp14.sims.nrc.ca/ccp/ccp14/ftp-mirror/gsas/public/gsas/ms-dos/

The Australian CCP14 mirror is having reliability problems at the moment
and until given permission to ssh through a remote firewall - fixing
this will have to be put on hold.

-

There are pointers to various tutorials and GSAS resources
at:
   http://www.ccp14.ac.uk/solution/gsas/

Lachlan.

Lachlan M. D. Cranswick

Collaborative Computational Project No 14 (CCP14)
for Single Crystal and Powder Diffraction

4th March to 17th March 2000
Lamont-Doherty Earth Observatory, Columbia University, 
Palisades, New York 10964-1000 USA

Daresbury Laboratory, Warrington, WA4 4AD U.K
Tel: +44-1925-603703  Fax: +44-1925-603124
E-mail: [EMAIL PROTECTED]  Ext: 3703  Room C14
   http://www.ccp14.ac.uk



RIET: Updated LMGP Suite software: poudrix, celref, indx and equiv

2000-03-02 Thread Lachlan Cranswick


As part of the LMGP suite of programs for Windows by 
Jean Laugier and Bernard Bochu, there are now updated 
versions of the programs:

  poudrix - powder pattern calculation - that can
handle both Sasaki and "Brennan and Cowan" anomalous
dispersion calculation for X-ray data.
  celref  - graphical powder unit-cell refinement and helpful in
spacegroup assignment of powder data.
  indx- calculates powder pattern line positions
  equiv   - provides spacegroup information.

Information on bugs fixed and new features is available via:
  http://www.ccp14.ac.uk/tutorial/lmgp/

Or can be directly downloaded from:
  http://www.ccp14.ac.uk/ccp/web-mirrors/lmgp-laugier-bochu/



If you have older versions, please update.

Lachlan.

Lachlan M. D. Cranswick

Collaborative Computational Project No 14 (CCP14)
for Single Crystal and Powder Diffraction

15th December 1999 to 4th March 2000
Queen's University, Dept Geological Sciences,
Miller Hall, Union St, Kingston, Ontario
Canada, K7L 3N6

Daresbury Laboratory, Warrington, WA4 4AD U.K
Tel: +44-1925-603703  Fax: +44-1925-603124
E-mail: [EMAIL PROTECTED]  Ext: 3703  Room C14
   http://www.ccp14.ac.uk



Re: Data Format - GEM and 64 Mbyte datasets

1999-11-08 Thread Lachlan Cranswick


[EMAIL PROTECTED] Wrote:
At 13:47 08/11/99 -, you wrote:
dear all,
If you wonder why powder diffractionists should be concerned with large data
files, please note that the new ISIS high-flux powder diffractometer GEM, of
which I am responsible, produces about 64 Mbytes of integers (14 Mbytes when
compressed) for every data set (this will increase to ~150 Mbytes when the
instrument is complete), and we can get good-quality data in as little as 10
seconds.  This is the brave new world, gentlemen

Paolo

Is there GEM related information on available software (or portability
tools) that are being developed in parallel with the hardware so that GEM 
can produce "usable" and "analyzable" data?  Users might consider it a 
backward step to have diffraction hardware that produces 64 Mbyte datasets - 
where present available analysis software is more optimised for files 
measured in Kbytes?

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: [EMAIL PROTECTED]  Ext: 3703  Room C14
   http://www.ccp14.ac.uk