Collaborative Computational Project Number 14
(CCP14)

For Single Crystal and Powder Diffraction
(Freely Available Crystallographic Software for Students and Academia)

CCP14 What's New Page

Home About CCP14 Download Programs Contact CCP14

Archive of What's New

November 2006 -

5th April 2005 - October 2006

Tuesday, 05th April 2005
Tuesday, 05th April 2005
22nd March 2005
  • As part of CCP14 Config:

    • Due to continued Search failure: Google and Yahoo Search engines added to search page for local use.
Thursday, 10th February 2005
  • As part of CCP14 Related Posters and Talks:

    • Added "Free X-ray Diffraction software for handling at least some of the drudgery in powder diffraction analysis"
      For presentation, by Lachlan M. D. Cranswick (NRC, Chalk River Laboratories, Canada), Thursday, 17 February 2005, 2.30pm to 2.50pm - AXAA 2005 Schools and Conference, Fremantle, Western Australia, Australia
Wednesday, 12th January 2005
Monday, 13th September 2004
  • Richard Stephenson takes over as CCP14 PDRA. Consultation continues with Lachlan Cranswick during settling in period and the usual service continues.
Saturday, 29th March 2003 and onwards
  • The current CCP14 Secretary (Lachlan Cranswick) has given notice of resignation to take up a permanent position elsewhere.
Thursday, 23rd September 2004
Friday 17th September 2004

25th July 2004
7th July 2004
3rd July 2004
29th June 2004
13th June 2004

25th May 2004
6th May 2004
26th April 2004
17th April 2004

6th April 2004
29th March 2004
21st March 2004
16th March 2004
2nd March 2004

24th February 2004
  • As part of CCP14 Config Administration Information :

    • There was a problem with the CCP14 webserver serving files. It looks like the Linux system somehow got into a highly confused state with its filesystems. A reboot seems to have fixed the problem. Feel free to contact the CCP14 if you have any difficulties with the CCP14 system.
8th February 2004
5th Febuary 2004
  • As part of maths and algorithms :

    • The third edition of the IUCr Commission on Crystallographic Computing (COMPCOMM) Newsletter is now available as an Acrobat PDF (~5Meg and 70 pages) at:

      http://www.iucr.org/iucr-top/comm/ccom/newsletters/2004jan/

      Its main intended audience is that of crystallographic programmers; people who like to look under the bonnet of the programs they are using; and those interested in crystallographic programming. There are also general articles of possible interest to those who use crystallographic software as a black box, and/or interested in topics surrounding crystallographic computing.

      The next intended issue is scheduled to appear around July 2004. Submission of articles for this next edition are welcome.

3rd February 2004
  • Fix up bad link to the The Chemical Database Service (CDS). The provides on-line access to a variety of quality databases in the field of Chemistry, plus support, training and advice. This is available (free of charge) to "academics" at UK Universities.
30th January 2004

27th January 2004
24th January 2004
  • As part of CCP14 Mirrored Software:

    • The ConvX powder diffraction data conversion software for Windows by Mark Bowden has been deposited at the CCP14 website. ConvX can interconvert batches of files. ConvX reads : Philips VAX - APD, Philips PC - APD (RD format), RIET7 Rietveld, GSAS, ASCII 2-theta,I lists, SCANPI, Philips PC - APD (SD format), Sietronics CPI; and writes : Philips VAX - APD Philips PC - APD (RD format) RIET7 Rietveld GSAS GSAS ASCII 2-theta,I lists SCANPI Sietronics CPI Siemens DiffracPlus.

    • [CCP14 UK Web Mirror] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror]

20th January 2004

  • As part of to be mirrored software:

    • There is a new version of the GRINSP software by Armel Le Bail for inorganic structure prediction with significant improvements. Main changes are : - polyhedra available now with 3, 4, 5 and 6 vertices, - prediction of AxXy and AxByXz compounds. That new version is still limited to corner sharing polyhedra and P1 space group.

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

13th January 2004
12th January 2004
2nd January 2004

24th December 2003
22nd December 2003
  • As part of CCP14 Mirrored Software and resources:

    • For single crystal users, there are some new updates at Ross Angel's software webpage. Updated WinIntegrStp (step-scan integration); Absorb (Absorption corrections for CCD and point detector data, including Diamond Anvil Cell (DAC) data) and Average (Merging of data and rejection of outliers)

      [Ross Angel's Website]

    • [UK CCP14 Mirror] |

14th December 2003

  • As part of Auto-mirrored software:

    • A new release version of Fox software for structure solving from powder diffraction data is available with bug fixes and new features. From Vincent Favre-Nicolin.

      There is an upcoming version of Fox with one major bugfix , plus numerous imrovements, especially for people wanting to have more control on the flexibility of Molecules they are working with.

      The major bug was that peak positions were incorrect by up to +/- 2 pixel (due to a correction in the wrong direction when comparing the true position to the nearest pixel position). This appears clearly on _low_ resolution patterns (and of course accuracy testing was done on high resolution patterns...). This can lead to significant improvements to previously incorrectly calculated R and Rw, although the use of "integrated" Chi^2 and R-factors helped minimize this effect. *Many* thanks to Michal Husak for his thorough testing & reporting.

      http://objcryst.sourceforge.net/Fox/

    • FTP Download: [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror]
9th December 2003
  • As part of CCP14 Mirrored Software:

    • There is a new version of the DrawXTL structure viewing software by Larry W. Finger and Martin Kroeker. From the announcement text : "The new version contains a number of enhancements that are described below. Foremost is the ability to produce an instant view of the crystallographic object. Previously, DRAWxtl only produced secondary files that were processed by VRML or POV viewers. Those secondary files are still produced for inclusion in Web pages or for high-quality hard copy; however, the user now has an instantaneous view of the structure. Furthermore, the user can rotate the openGL view and have the new rotation angles fed back to the listing and POV files. This openGL version is expected to be an intermediate step toward producing a more-or-less complete GUI version."

    • Original at http://www.lwfinger.net/drawxtl
    • [CCP14 UK Web Mirror] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror]

1st December 2002
  • As part of to be mirrored software:

    • A beta version of GRINSP (Geometrically Restrained INorganic Structure Prediction) by Armel Le Bail has been released under the GNU Public Licence.

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

25th November 2003
  • As part of Auto-mirrored software:

    • A new beta version of Fox software for structure solving from powder diffraction data is available with bug fixes and new features. From Vincent Favre-Nicolin.

      There is an upcoming version of Fox with one major bugfix , plus numerous imrovements, especially for people wanting to have more control on the flexibility of Molecules they are working with.

      The major bug was that peak positions were incorrect by up to +/- 2 pixel (due to a correction in the wrong direction when comparing the true position to the nearest pixel position). This appears clearly on _low_ resolution patterns (and of course accuracy testing was done on high resolution patterns...). This can lead to significant improvements to previously incorrectly calculated R and Rw, although the use of "integrated" Chi^2 and R-factors helped minimize this effect. *Many* thanks to Michal Husak for his thorough testing & reporting.

      You can test this new version by updating from the CVS (if you compile Fox). Linux users will have to make sure the glut library is installed, and will need to copy the Fox/ObjCryst/rules-gnu.mak to Fox/ObjCryst/rules.mak), Also, Fox now supports only wxWindows 2.4+ (tested with 2.4.2) on both Linux and windows.

      http://objcryst.sourceforge.net

    • FTP Download: [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror]

  • Update to the CCP14 Mirrored Software:

    • There was a problem with the mirroring of the Proftpd web and ftp sites. This has been fixed. Thanks for Mark Lowes for pointing this out.
24th November 2003
16th November 2003
11th November 2003

27th October 2003
23rd October 2003
  • As part of CCP14 Config Administration Information

    • Update the ProFTPD FTP Daemon to the latest release. Hopefully this fixes a security flaw that various people have been trying to use to hack into the CCP14 server. As far as what the logs indicate, they have not been successful, due to some legacy config options in the proftpd configuration file that make the latest Proftpd exploit more difficult (apparantly) to achieve..

      If you have any difficulties using any of the CCP14 based FTP servers, please contact the CCP14.

4th October 2003
2nd October 2003
30th September 2003

25th September 2003

21st September 2003
Gly
17th September 2003
16th September 2003

15th September 2003

6th September 2003
2nd September 2003
10th August 2003
5th August 2003

1st August 2002
24th July 2003
20th July 2003
  • As part of maths and algorithms :

    • The second edition of the IUCr Commission on Crystallographic Computing (COMPCOMM) Newsletter is now available as an Acrobat PDF (~2.6Meg and 57 pages) at:

      http://www.iucr.org/iucr-top/comm/ccom/newsletters/2003jul/

      and IUCr mirrors. E.g.,:

      Sweden | USA | Australia | Israel | Japan | Russia | South Africa | France

      Its main intended audience is that of crystallographic programmers; people who like to look under the bonnet of the programs they are using; and those interested in crystallographic programming. There are also general articles of possible interest to those who use crystallographic software as a black box, and/or interested in topics surrounding crystallographic computing.

      The next intended issue is scheduled to appear around January 2004. Submission of articles for this next edition are welcome.

19th July 2003
15th July 2003
8th July 2003
26th June 2003

16th June 2003
15th June 2003
8th June 2003
30th May 2003
29th May 2003
22nd May 2003

20th May 2003
12th May 2002

7th May 2003
28th April 2002
  • As part of CCP14 Admin:

    • Some of the regional mirroring was not working reliably due to a nuance in rsync 2.5.6's ability to handle errant subdirectories with excessive number of files. Fix this up. All regional mirrors should now be happy and up to date: [CA] | [US] | [AU]

26th April 2002
21st April 2002
20th April 2002
  • As part of CCP14 Mirrored Software and resources:

    • There are some new updates at Ross Angel's software webpage. An updated Win-IntegrStp v3.4 (graphics-based program for Windows to integrate step-scan data from diffractometers. It allows the user to examine individual reflections, determine optimum profile parameters and to integrate datasets automatically or manually.); and updated ABSORB v5.3 (Windows to calculate and apply absorption corrections to X-ray intensity data from any source (point detector or CCD). Corrections can be made for spherical crystals, and crystals with regular or irregular shapes, and for the effects of absorption and gasket shadowing from diamond-anvil pressure cells. It will handle Rfine and Shelx hkl datafiles.)

      [Ross Angel's Website]

    • [UK CCP14 Mirror] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror]

15th April 2003
12th April 2003
9th April 2003

7th April 2003
  • As part of CCP14 Mirrored Software:

    • Mirror software by Nicholas Glykos. This includes GraphEnt (a maximum entropy program with graphics capabilities); Queen of Spades (A stochastic approach to Molecular Replacement); "Pepinsky's Machine" (interactive, graphics-based Fourier synthesis program with applications in teaching and research); mcps (a program that will allow the automatically plotting of a section from a CCP4 map file using both a grayscale representation and contour lines); carma (principal component analysis of molecular dynamics trajectories (also known as essential dynamics analysis)); Spherical harmonics (plots (and spins) sherical harmonics plots, and allow the changing of values).

    • Original at http://origin.imbb.forth.gr/~glykos/programs.html
    • [CCP14 UK Web Mirror] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror]

5th April 2003

4th April 2003

3rd April 2003
2nd April 2003

  • As part of CCP14 Admin:

    • Update CCP14 based rsync documentation to include information on the latest version of rsync 2.5.6 installed on the CCP14 servers.
1st April 2003

  • Auto-mirrored updates:

    • There is a significant update to the development version of MarchingCubes for Windows. This includes i) Full POVRAY output is supported again; Better integration with CRYTSALS (by new scripts included in the distribution, automatic multiple map loading, stereo mode activation from CRYSTALS); Perspective/Orthosopic mode; support for 2D map again; and some debugging options.

    • Original Marching Cubes website is located within the CCP14 website
    • [CCP14 UK Web Mirror] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror]

  • Auto-mirrored updates:

    • New updated information from Dennis Eberl on Rockjock (program for for mineral quantitative analysis). This is also part of the Mudmaster and Galoper ftp site. 

      "To run RockJock using the Excel program in Office XP 2002, either 
download the new version of RockJock from 
ftp://brrcrftp.cr.usgs.gov/pub/ddeberl/, or perform the following 
simple fix:

In every cell in the program, SOLVER. (i.e., Solver+period) needs to 
be changed into SOLVER without the period.  To do this, under the 
Edit menu choose Replace.  Under Find what type SOLVER. and under 
Replace with type SOLVER (without the period).  Then click the 
Replace all button, and Save the program.


In another matter, in the Input sheet change cell Y19 to 1 to avoid 
having a warning show up on the Results sheet.


To repeat the earlier instructions for non-English Excel programs:

RockJock can be made to run under non-English versions of Excel if 
one word is changed in the program.  The word is Chart, which needs 
to be changed to the non-English equivalent.  For example, cell Y333 
in the Input sheet reads:  =SELECT("Chart 3") .  The word Chart in 
this cell, and in all other cells in the program, needs to be 
changed.  Chart refers to the graphs that contain plots of the X-ray 
patterns.  The non-English Excel instructions should be consulted to 
find the non-English equivalent word.  For example, in the Spanish 
version of Excel this work is Gráfico, with the accent.  To modify 
the program for use with the Spanish version, under the Edit menu 
choose Replace.  Under Find what type Chart and under Replace with 
type Gráfico.  Then click the Replace all button, and Save the 
program.

Dennis Eberl
-- 
Dr. Dennis D. Eberl
Project Chief
U. S. Geological Survey
3215 Marine St.
Boulder, CO 80303-1066, USA
phone: 303-541-3028
fax: 303-447-2505
ddeberl@usgs.gov"

      [Home FTP site]

      [Download FTP site] | [UK CCP14 Web Mirror] | [UK CCP14 FTP Mirror] | [Canadian CCP14 Mirror] | [USA CCP14 Mirror] | [Australian CCP14 Mirror]

31st March 2003
  • Auto-mirrored updates:

    • Updated information from Dennis Eberl on Rockjock (program for for mineral quantitative analysis). This is also part of the Mudmaster and Galoper ftp site. 

      "This message is for anyone who may want to use the RockJock program.

Two weeks ago RockJock, a free program for calculating mineral weight 
percents from powder X-ray diffraction data, was made available at: 
ftp://brrcrftp.cr.usgs.gov/pub/ddeberl/ .  Since that time many 
people have downloaded the program.  I haven't heard if anyone has 
gotten it to run successfully, but two scientists have reported the 
following problems:

1.  RockJock, written in Microsoft Excel 2000, apparently does not 
run under the later version of the Excel program, Excel 2002 for XP. 
It seems that the 2002 version is not completely compatible with the 
version of Excel released two years earlier.  Therefore RockJock will 
have to be run under Excel 2000 until the program can be modified.

2.  RockJock can be made to run under non-English versions of Excel 
2000 if one word is changed in the program.  The word is Chart, which 
needs to be changed to the non-English equivalent.  For example, cell 
Y333 in the Input sheet reads:  =SELECT("Chart 3") .  The word Chart 
in this cell, and in all other cells in the program, needs to be 
changed.  Chart refers to the graphs that contain plots of the X-ray 
patterns.  The non-English Excel instructions should be consulted to 
find the non-English equivalent word.  For example, in the Spanish 
version of Excel this work is Gráfico, with the accent.  To modify 
the program for use with the Spanish version, under the Edit menu 
choose Replace.  Under Find what type Chart and under Replace with 
type Gráfico.  Then click the Replace all button, and Save the 
program."

      [Home FTP site]

      [Download FTP site] | [UK CCP14 Web Mirror] | [UK CCP14 FTP Mirror] | [Canadian CCP14 Mirror] | [USA CCP14 Mirror] | [Australian CCP14 Mirror]

17th March 2003
  • Auto-mirrored updates:

    • Mirror the Rockjock (program for for mineral quantitative analysis) ftp area. This is also part of the Mudmaster and Galoper ftp site.

      "RockJock is a computer program that determines quantitative mineralogy in powdered samples by comparing the integrated X-ray diffraction (XRD) intensities of individual minerals in complex mixtures to the intensities of an internal standard. This manual discusses how to prepare and X-ray samples and standards for this type of analysis and describes the operation of the program. Carefully weighed samples containing an internal standard (zincite) are ground in a McCrone mill. Randomly oriented preparations then are X-rayed, and the X-ray data are entered into the RockJock program. Minerals likely to be present in the sample are chosen from a list of standards, and the calculation is begun. The program then fits the sum of stored XRD patterns of standard, pure minerals (the calculated pattern) to the measured pattern by varying the fraction of each standard pattern, by using the Solver function in Microsoft Excel to minimize the degree of fit parameter between the calculated and measured pattern. The calculation automatically is carried out twice for each analysis, once for the Full Pattern region (usually 20 to 65 degrees two-theta) to find integrated intensities for the non-clay minerals, and again for the Clay region (usually 58 to 65 degrees two-theta) to find intensities for the clay minerals. Integrated intensities for each mineral then are determined from the proportion of each standard pattern required to give the best fit. These integrated intensities then are compared to the integrated intensity of the internal standard, and the weight percentages of the minerals are calculated. The results are presented as a list of minerals with their corresponding weight percent. To some extent, the quality of the analysis can be checked because each mineral is analyzed independently, and, therefore, the sum of the analysis should approach 100 percent. Also, the method has been shown to give excellent results with artificial mixtures. The program is easy to use, but does require a knowledge of mineralogy, of X-ray diffraction practice, and an elementary knowledge of the Excel program."

      [Home Web site]

      [Download FTP site] | [UK CCP14 Web Mirror] | [UK CCP14 FTP Mirror] | [Canadian CCP14 Mirror] | [USA CCP14 Mirror] | [Australian CCP14 Mirror]

16th March 2003

  • Update Crystallography Databases with a new link to the COD - Crystallography Open Database at http://sdpd.univ-lemans.fr/cod/.

    This is a new developing crystal structure database where the authors (i.e. the scientific community = YOU) provide the project with database entries.

8th March 2003

7th March 2003

6th March 2003
3rd March 2003
28th February 2003
26th February 2003
25th February 2003

19th February 2003

18th February 2003
17th February 2003

  • As part of the CCP14 Tutorials and WinGX Single Crystal Suite by Louis Farrugia :

    • There is a new version of the WinGX for Windows single crystal suite by Louis Farrugia. WinGX includes and/or seemlessly inter-links to a mega-wide variety of single crystal software for indexing, absorption correction, cell transformation, solution (Shelx 86/97/D, Sir92/97/2002, Patsee, Dirdif - and auto-structure building using PHASEX), refinement (Shelx, Crystals, Jana and Xtal - with the option of SXGRAPH - GUI interface for running Shelxl97), structure viewing (Cameron, Ortep-3, Struplo, Pluton/Platon, Schakal, RasMOL, Gretep), Fourier contour map generation and viewing; validation (including CIF validation, Parst and Platon) and photorealistic structure rendering (Raster3D and Povray based) - plus a few dozen or so extra useful programs.

      For the new features, check out the Modifications to WinGX page

    • WinGX Homesite and Mirrors - http://www.chem.gla.ac.uk/~louis/software/wingx/ | [CCP14 UK Mirror] | [CCP14 Canadian Mirror] | [CCP14 US Mirror] | [CCP14 Australian Mirror]
12th February 2003
  • As part of CCP14 Mirrored Software:

    • There has been an update of the Lauept (Laue Pattern) program by XianRong Huang.

      Laue Pattern / Lauept is small molecule crystal structure Laue pattern simulation software for Windows / white beam X-ray diffraction patterning).

      Updates via William Vetter are :

    • Lauept now contain profiles for the continuous spectra of x-ray tubes at a range of voltages, (in addition to the synchrotron white beam profiles that were distributed with the original program). This should make LauePt more broadly applicable, particularly for people without synchrotrons.

    • The Lauept distribution now containts "Bessel10.xls" and "Kramers1.xls". These are Microsoft Excel spreadsheets that generate X-ray spectra profile data in the format of *.Spectrum files, which input the profile of intensity used to calculate Laue spot intensities in LauePt. One of the spreadsheets generates a white-beam profile delivered by a synchrotron beamline based on a bending magnet, and the other generates continuous-radiation profiles delivered by x-ray tubes.

    Download pages : [CCP14 UK Mirror] | [CCP14 CA Mirror] | [CCP14 US Mirror] | [CCP14 AU Mirror]

Sunday 9th February to Tuesday 11th February 2003
  • The CCP14 Secretary (Lachlan Cranswick) will be visiting the ESRF with other Birkbeck staff for powder diffraction experiments on ID31. There may be a delay in answering E-mail queries. Apologies in advance for any inconvenience this may cause.
8th February 2003

5th February 2003
  • Auto-mirrored updates:

    • There are significant updates to the MarchingCubes for Windows website, (3D Contour Map Viewer by Michal Husak). There are presently 3 different versions. Each is optimised for a different function: the latest C++/MFC version; Virtual reality version supporting several non usual devices (Head Mounted Display, CAVE); and Original version of the MCE code based on Visual Basic 6. It still has some futures not implemented in the latest C++ MFC based version. Information is provided on how to interlink each one with Crystals or WinGX.

    • Original Marching Cubes website is located within the CCP14 website
    • [CCP14 UK Web Mirror] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror]

Wednesday 29th January to Monday 3rd February 2003
  • The CCP14 Secretary (Lachlan Cranswick) will be away for on holiday leave. There may be a delay in answering E-mail queries. Apologies in advance for any inconvenience this may cause.
28th January 2003
27th January 2003
  • As part of maths and algorithms :

    • The first edition of the IUCr Commission on Crystallographic Computing Newsletter is now available as an Acrobat PDF (~5Meg and 106 pages) (and also as a "degraded" HTML file) at:

      http://www.iucr.org/iucr-top/comm/ccom/newsletters/2003jan/

      and IUCr mirrors. E.g.,:

      Sweden | USA | Australia | Israel | Japan | Russia | South Africa | France

      Its main intended audience is that of crystallographic programmers; people who like to look under the bonnet of the programs they are using; and those interested in crystallographic programming. There are also general articles of possible interest to those who use crystallographic software as a black box, and/or interested in topics surrounding crystallographic computing.

      The next intended issue is scheduled to appear around June/July 2003. Submission of articles for this next edition are welcome.

      If you notice a spelling mistake in the CompComm Logo on the first page, you probably viewing a slightly older versions. Go to another IUCr mirror or wait a while for the mirror to update.

25th January 2003
Saturday 18th to Sunday 19th January 2003

  • Due to another electrical power shutdown and maintenance in the Birkbeck University of London Malet street main building, the CCP14 webserver might not be accessible this weekend. Apologies for the inconvenience if you will be affected by this.

    One suggestion is to bookmark where the regional CCP14 mirrors are use these if the primary CCP14 website is unavailable.

Saturday 11th to Saturday 18th January 2003
  • The CCP14 Secretary (Lachlan Cranswick) will be away for a week on holiday leave. In theory, internet connectivity willing, the CCP14 Website will be maintained and E-mail queries answered. Apologies in advance for any inconvenience this may cause.
Saturday 11th to Monday 13th January 2003

  • Due to electrical power shutdown and maintenance in the Birkbeck University of London Malet street main building, the CCP14 webserver might not be accessible this weekend. This is not 100% certain as the CCP14 server is in a building not affected by this, but some of the network routers may be affected. Apologies for the inconvenience if you will be affected by this.

    One suggestion is to bookmark where the regional CCP14 mirrors are use these if the primary CCP14 website is unavailable.

7th January 20032

6th January 2003 - afternoon
6th January 2003
2nd January 2003
28th December 2002
27th December 2002
19th December 2002
  • As part of the CCP14 based Tutorials and the Sirware single crystal structure solution software: 

    • The Sir2002 software (sequel to Sir97) for solving single crystal
structures via direct methods is now available via the web 
(free for academic usage).

Sir2002 has been able to solve structures with up to 2000 non-hydrogen
atoms in the asymmetric unit.  Example files are provided with the
distribution and the Sir2002 control file is almost identical to the
Sir97 control file.

Sireware homepage:  http://www.ic.cnr.it

(Select the Software icon; then click on the Download icon
to register. After faxing off the registration, your username
and password will be activated for downloading the programs)

If you are already a registered user, you can proceed directly to the
download area without having to register again.

Sir2002 has a more elaborate and easy to use Graphical User 
Interface compared to Sir97
    • CCP14 based tutorials will be updated later.
18th December 2002
17th December 2002

16th December 2002
15th December 2002
Thursday 12th December to Friday 13th December 2002
  • The CCP14 Secretary (Lachlan Cranswick) will be presenting a talk at the Powder Diffraction workshop organised by the Werkgroup Poederdiffractie van de NVK, Delft, The Netherlands. Thus there may be delays in replying to E-mail queries. Sorry for any inconvenience.
10th December 2002
5th December 2002

4th December 2002
3rd December 2002
2nd December 2002

Weekend of the 30th November 2002

  • Due to new power supplies being installed in the main Birkbeck College building, the main CCP14 located in London, UK may not be accessible on the Weekend of the 30th November 2002. Apologies in advance for any inconvenience if you get affected by this.

    One suggestion if you experience problems getting to the primary CCP14 webserver is to bookmark where the regional CCP14 mirrors are and try one of these.

28th November 2002
25th November 2002
Sunday 17th November to Sunday 24th November 2002
  • The CCP14 Secretary (Lachlan Cranswick) will be presenting talks at the Workshop on the Accuracy in X-ray Diffraction, Korea Research Institute of Standards and Science (KRISS), Daejeon, South Korea. Thus there may be delays in replying to E-mail queries. Sorry for any inconvenience.
Wednesday 13th November 2002
12th November 2002
10th October 2001

9th November 2002
8th November 2002
7th November 2002

5th November 2002
  • Auto-mirrored updates:

    • There is a new, new bugfix version of SYMMOL by Tullio Pilati and Alessandra Forni over yesterday's version.

      SYMMOL symmetrizes a group of atoms whose coordinates, either orthogonal or oblique, are given in input. It prints out informations about the given set of atoms and informations concerning its symmetry: the symmetrized orthogonal coordinates together the point group (PG), the labels and the equivalent positions. Some quantities showing the goodness-of-fit are also printed: the rms on the coordinates, the molecular rms, the maximum deviation of the coordinates of the atom from the symmetrized ones and the continuous symmetry measure (CSM) for the whole PG and for the single elements of the PG.

      While the SYMMOL homesite has restricted access due to new security policies, the CCP14 mirrors are freely accessible:

    • Original at http://www.csrsrc.mi.cnr.it/~pila/
    • [CCP14 UK Web Mirror] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror]
4th November 2002

  • Auto-mirrored updates:

    • There is a new version of SYMMOL by Tullio Pilati and Alessandra Forni

      SYMMOL symmetrizes a group of atoms whose coordinates, either orthogonal or oblique, are given in input. It prints out informations about the given set of atoms and informations concerning its symmetry: the symmetrized orthogonal coordinates together the point group (PG), the labels and the equivalent positions. Some quantities showing the goodness-of-fit are also printed: the rms on the coordinates, the molecular rms, the maximum deviation of the coordinates of the atom from the symmetrized ones and the continuous symmetry measure (CSM) for the whole PG and for the single elements of the PG.

      While the SYMMOL homesite has restricted access due to new security policies, the CCP14 mirrors are freely accessible:

    • Original at http://www.csrsrc.mi.cnr.it/~pila/
    • [CCP14 UK Web Mirror] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror]
1st November 2002
31st October 2002
  • As part of CCP14 Config Administration Information with the new CCP14 Linux servers that are being setup to replace the old SGI O2:

    • The primary CCP14 UK server is now at Birkbeck college running Redhat Linux 7.3. For most users, this DNS change would have only have occured this afternoon and the change should be transparent.

      If you experience any problems, please contact the CCP14.

      One problem that would have been evident for a few hours was the Search the CCP14 perl scripts were in DOS ASCII format and not UNIX ASCII format and did not work on the new system. This has been fixed.

Wednesday 30th October 2002
  • The CCP14 Secretary (Lachlan Cranswick) will be visiting the Chemical Crystallography Laboratory, Oxford University for the day. Thus there may be delays in replying to E-mail queries. Sorry for any inconvenience.
29th October 2002
27th October 2002
  • As part of CCP14 Config Administration Information with the new CCP14 Linux servers that are being setup to replace the old SGI O2:

    • Unless some more firewall nuances reveal themselves, the CCP14 will be switching over to a new Linux based web and internet server located at Birkbeck College in London early this week (replacing an old SGI O2 located at Daresbury Laboratory in Cheshire). In theory, this should be transparent to all CCP14 users. If you experience any problems, please contact the CCP14.

24th October 2002
  • As part of CCP14 Mirrored Software:

    • The Fullpat quantitative phase analysis software of Steve Chipera and Dave Bish has been deposited on the CCP14 website.

      Fullpat is an Excel Spreadsheet performing full-pattern quantitative analysis on X-ray powder diffraction data. Combining both the RIR (Reference Intensity Ratio) method with full-pattern fitting methods.

      Download pages : [CCP14 UK Mirror] | [CCP14 CA Mirror] | [CCP14 US irror] | [CCP14 AU Mirror]

23rd October 2002

  • Problems with the Daresbury Laboratory site Network also affected the CCP14 server this morning and early afternoon. Apologies for the inconvenience if you were affected by this.

    One suggestion for those who experience problems getting to the primary CCP14 webserver is to bookmark where the regional CCP14 mirrors are and try one of these.

21st October 2002
15th October 2002
11th October 2002
10th October 2002
9th October 2002
  • As part of CCP14 Mirrored Software:

    • The Laue Pattern (Lauept) and StructFactor for Windows programs by XianRong Huang has been deposited on the CCP14 website.

      Laue Pattern / Lauept (Laue small molecule crystal structure pattern simulation software for Windows / white beam X-ray diffraction patterning) and StructFactor (Scattering Factor software for Windows - a windows port of the Brennan and Cowan Fortran package "Absorption

      Download pages : [CCP14 UK Mirror] | [CCP14 CA Mirror] | [CCP14 US irror] | [CCP14 AU Mirror]

7th October 2002
  • As part of CCP14 Mirrored Software and Available Software for Powder Diffraction Indexing:

    • Notable update relating to the BGMN website, relating to the EFLECH and TEIL powder indexing packages. 

      there are news about BGMN etc. While trying to solve the SDPDRR-2
indexing part, there was much development progress. In detail:
-New keyword SYNCHROTRON, which may specifiy direcly the
 used wavelength in nanometers. Some program behaviour is changed.
-Now, the GSAS *.gsa format is enabled for pattern input. Care for
 some restrictions: There are a lot of possible variants of this
 format, for example only constant angular steps are implemented.
-Now, EFLECH  and TEIL are tuned for peak hunting in synchrotron
 diagrams. TEIL changes its behaviour, and the search algorithms
 in EFLECH were totally redesigned and optimized.
Alltogether, a new sublevel of 3.4.0 was given for the BGMN etc. 
programs.

      BGMN : [Homesite in Germany] | [CCP14 UK Web Mirror] | [CCP14 CA Web Mirror] | [CCP14 US Web Mirror] | [CCP14 AU Web Mirror]

3rd October 2002

1st October 2002

29th September 2002
  • Belated update on the 2nd Structure Solution from Powder Diffraction Data Round Robin (SDPDRR-2)

    "Robin Shirley passed on CDT files (converted from the PowderX peak list) ready for using the CRYSFIRE suite (including 8 indexing software)."

    "After one week, the Structure Determination by Powder Diffractometry Round Robin 2 (SDPDRR-2) counts 48 data download. If all correspond to participants who will send back their results at steps 1 (indexing) and 2 (structure solution and refinement), then, interesting conclusions could be certainly drawn."

28th September 2002
  • As part of Available Software for Powder Diffraction Indexing:

    • A release version of the McMaille (Monte Carlo powder indexing program) by Armel Le Bail is now available. This uses a full-profile pattern reconstituted from peak positions and intensities.

      Downloads at: http://www.cristal.org/McMaille/ and http://sdpd.univ-lemans.fr/McMaille/. 

          - 2 times faster : 40000 cells tested per second,
    - zeropoint refinement for the best cell (but not taken
       as a parameter in the Monte Carlo process),
    - overflow of answers limited by eliminating cells that
      do not index more than 6 observed reflections,
    - several bugs corrected,
    - more classic examples (cimetidine...),
    - more detailed manual.

26th September 2002
17th September 2002

14th September 2002

12th September 2002

11th September 2002
  • The 2nd Structure Solution from Powder Diffraction Data Round Robin (SDPDRR-2) has been announced. This involves both powder indexing and structure solution.

    • Sample 1 for indexing and solving: Probable formula : Al2F10[C6N4H20]
    • Sample 2 for indexing and solving: Probable formula : Sr5V3(F/O/OH/H2O)22
    • Sample 3 for indexing and solving: Probable formula : C61Br2
    • Samples 4 to 8 for powder indexing only.

    • STARTING DATE : Monday 9th September, 2002
    • DEADLINE : Sunday 13th October, 2002
    • RESULTS DISCLOSED : Monday 14th October, 2002

    • Downloads and further information at: http://www.cristal.org/sdpdrr2/

  • As part of Available Software for Powder Diffraction Indexing:

    • A new alpha test version of the McMaille (Monte Carlo powder indexing program) by Armel Le Bail is announced. This uses a full-profile pattern reconstituted from peak positions and intensities.

      Download at: http://www.cristal.org/McMaille/.

    • Text of Armel's announcement: 

      From: Armel Le Bail [alb@cristal.org]
To: sdpd@yahoogroups.com
Date: Wed, 11 Sep 2002 14:50:20 +0200
Subject: [sdpd] McMaille beta version 0.9

Hello,

Faster than expected, (2 days job) but incomplete (cubic case
only ;-), here is the new promised software for indexing by Monte
Carlo : McMaille
                 http://www.cristal.org/McMaille/

Below is the readme.txt file.

Well, it works quite fine, at least if your compound is cubic.

Improvements will follow soon for less symmetrical cells.

Best,

Armel

=======================================================
McMaille is a program for indexing by Monte Carlo
(Maille in french = cell in english)
========================================================

The 2-theta peak positions extracted from a peak hunting program are
used together with the intensities in order to build a pseudo powder
pattern to which are compared patterns calculated from the cell parameters
proposed by a Monte Carlo process. The calculated intensities are
adjusted by a Le Bail fit. The best cells are refined, more or less.
This is similar to the (still unavailable ?) software by B.M. Karuki
et al., J. Synchrotron Rad. 6. (1999) 87-92, though the latter uses
a genetic algorithm.
                                                  Armel Le Bail
                                                  September 2002
=====================================================

McMaille should work with MS Windows 95/98/NT/2000/XP

The present version can only find cubic cells, that's a beginning ;-).
Let the cub.hkl file in the same directory as McMaille.exe as well
as your .dat files.

Data are quite simple - see the 3 .dat files attached
8th September 2002
  • As part of CCP14 Config Administration Information

    • After fun filled days of testing and comparing various versions of the proftpd FTP Deamon on SGI IRIX 6.5.x and Redhat Linux 7.3 - it looks like there is a bug in the releases of proftpd-1.2.6x that cause seg faults and crashes under IRIX 6.5.x.

      Solution for now is to go back to proftpd 1.2.5 which does not seem to have any security issues. Thus CCP14 ftp server is now working. But more testing to make things happy with proftpd-1.2.6 and IRIX may cause some downtime in the near future. Apologies about this.

      Also, things are nearly ready to switch the primary CCP14 server to a fast CPU Redhat Linux 7.3 server. Just have to iron out some "features" (possible bugs) in rsync mirroring software under Linux - and mondorescue (archiving software) and its interaction with an IDE DVD-RAM backup / disaster recovery drive.

5th September 2002
  • As part of CCP14 Config Administration Information

    • There are presently problems with the FTP Deamon not running reliably under SGI IRIX and terminating without any log messages. This might take a little while to sort out. Apologies for any inconvenience. The web server is still working fine and everything is obtainable via the CCP14 website, including mirrors of other FTP sites.
3rd September 2002
1st September 2002

29th August 2002
27th August 2002

23rd August 2002
20th August 2002

19th August 2002
Monday 5th August until Friday 16th of August 2002
  • The CCP14 Secretary (Lachlan Cranswick) will be at the IUCr Congress in Geneva Switzerland. Responses to E-mails will thus be delayed. Apologies in advance for any inconvenience this may cause.
3rd August 2002
2nd August 2002

30th July 2002

27th July 2002
  • Auto-mirrored updates:
    • Update ZEFSA II mirroring to point to its new website which includes a recent update to the source code for Redhat Linux 7.3. ZEFSA II (GPL'd - GNU Public Licence Distribution) performs real-space structure solution of zeolites from powder data using Simulated Annealing and Parallel Tempering.
      (M. Falcioni and M. W. Deem. J. Chem. Phys. 110, 1754-1766 (1999), M. W. Deem and J. M. Newsam, J. Am. Chem. Soc. 114, 7189-7198 (1992), M. W. Deem and J. M. Newsam, Nature 342, 260-262 (1989)).
      [Home Site]

    • [UK CCP14 Mirror] | [Canadian CCP14 Mirror] | [USA CCP14 Mirror] | [Australian CCP14 Mirror]

24th July 2002

22nd July 2002

16th July 2002
15th July 2002

14th July 2002

  • As part of CCP14 Supported or Based Projects :

    • Announcing a Crystallographic Software Fayre at the IUCr Congress, Geneva : Thursday 8th August until Wednesday 14th August 2002

      Thanks for resources provided by the Congress organisers, both non-Commercial crystallographic software developers and software users are invited to participate in an informal Crystallographic Software Fayre that will be held throughout most of the IUCr 2002 congress in Geneva, Switzerland.

      This will occur from Thursday 8th August until Wednesday 14th August 2002; except for Sunday, August 11, which is the day of the conference excursions.

      As per the 14th of July 2002, the following dedicated computers will be available throughout the conference in the Crystallographic Software Fayre Session Hall:

      • 6 non-networked PCs running Windows 98SE

      • 4 non-networked PCs running Redhat Linux 7.3.
        (Redhat 7.3 will be installed on these 4 computers one day before the start of the Crystallographic Software Fayre)

        Refer to the above webpage for more information as well as how to book slots for formal software demonstrations.

12th July 2002
10th July 2002

9th July 2002
8th July 2002
3rd July 2002
2nd July 2002

  • Problems with the Daresbury Laboratory site Network also affected the CCP14 server during Tuesday 2nd July 2002. Apologies for the inconvenience if you were affected by this.

    One suggestion for those who experience problems getting to the primary CCP14 webserver is to bookmark where the regional CCP14 mirrors are and try one of these.

Thursday 23rd May 2002 until Tuesday 2nd July 2002
  • The CCP14 Secretary (Lachlan Cranswick) will be presenting talks at the ACA (American Crystallographic Association) conference in San Antonio, USA and a workshop at the AGU (American Geophysical Union) in Washington D.C from the 23rd May until the 1st of June. This will be following by visiting the Lamont-Doherty Earth Observatory, Columbia Univesity, New York, USA and presenting at a Philips Rietveld workshop in Boston (Monday 10th June to Thursday 13th June 2002). Internet connectivity willing, the CCP14 Website will be maintained and E-mail queries answered. Apologies in advance for any inconvenience this may cause.
28th June 2002

  • Problems with the Daresbury Laboratory site Network also affected the CCP14 server during Friday, 28th June 2002. Apologies for the inconvenience if you were affected by this..

    One suggestion for those who experience problems getting to the primary CCP14 webserver is to bookmark where the regional CCP14 mirrors are and try one of these.

27th June 2002

23rd June 2002
19th June 2002

18th June 2002
17th June 2002
15th June 2002
7th June 2002
4th June 2002
3rd June 2002

1st June 2002
22nd May 2002
19th May 2002
14th May 2002

  • As part of CCP14 Admin:

    • Update CCP14 based rsync documentation to include information on binding rsync to a single IP address on a multiple IP address system.

13th May 2002

12th May 2002

9th May 2002
7th May 2002
6th May 2002
  • Auto-mirrored updates:

    • A minor to major disaster occured with the CCP14 mirroring due to a "subtle" change made in the mirroring scripts which (combined with a nuance in wget) meant all the relative links stopped working.

      The intension was to hopefully make transition to a new Linux server easier and seemless. This script problem has been fixed but it will take (at maximum) 24 hours to propogate through. When in doubt, try using the primary website for the next 12 to 24 hours. Humble apologies about this.

4th May 2002

2nd May 2002 
Object : Powder XRD Search-Match Round Robin (SMRR) - 2002

================================================

(if not of direct interest, can you please consider
forwarding on to colleagues and/or students who may
want to submit)

Dear Powder Diffractionist,

To compare the effectiveness of the various: i) phase identification
search-match programs; ii) methods; and iii) custom and commercial
powder diffraction databases; an internet based international 
Powder X-ray Diffraction Search-Match Round Robin (SMRR) has 
been created.

-----------

The Search-Match Round Robin starts as of the 2nd of May 2002 and 
finishes on June 30th 2002.  The 4 data sets are in various formats
which should allow easy loading into your analysis software of 
preference (Bruker RAW, Philips RD, ASCII Column, DBW/Fullprof, GSAS, 
CPI and UXD).   The last two weeks of the round robin provides the 
chemistry and other information for those who require this as 
minimum starting information.  (initially only the raw data and 
following base information is provided):

  Sample 1: mineral sample from a geologist
  Sample 2: synthesis from a laboratory chemist
  Sample 3: organic from a pharmaceutical engineer
  Sample 4: inorganic industrial processing plant sample

-----------

Results (phases identified and which method used to identify
each phase - e.g., search-match program X, Fink index, PDF2 CD-ROM, 
research experience) preferably including a screen image of the 
software incorporating the results (if relevant to the methods use)
can be:
  Emailed to Jean-Marc Le Meins at JM.Le_Meins@univ-mulhouse.fr

All participants are anonymous and all responses are given a 
receipt number so they can see their own results in comparison
to all the others.  

Visit one of the following Web sites for more details and for
downloading the round robin data:

http://sdpd.univ-lemans.fr/smrr/
http://www.cristal.org/smrr/

CCP14 mirrors:
UK: http://www.ccp14.ac.uk/ccp/web-mirrors/armel/smrr/
US: http://ccp14.semo.edu/ccp/web-mirrors/armel/smrr/
CA: http://ccp14.sims.nrc.ca/ccp/web-mirrors/armel/smrr/
AU: http://ccp14.minerals.csiro.au/ccp/web-mirrors/armel/smrr/

================================================

Thank you from the organisers:

Jean-Marc Le Meins : JM.Le_Meins@univ-mulhouse.fr 
                         (Université Mulhouse et de Colmar, France)

Lachlan Cranswick : l.m.d.cranswick@dl.ac.uk   
                         (CCP14 Project, Birkbeck University of London, UK)

Armel Le Bail : alb@cristal.org                  
                         (Université du Maine, France)
1st May 2002
30th April 2002

25th April 2002

24th April 2002

23rd April 2002
Wednesday 17th April 2002 until Monday 22nd April 2002
16th April 2002
15th April 2002
13th April 2002
9th April 2002
8th April 2002
7th April 2002
30th March 2002
  • Due to feedback at the BCA meeting that it is too difficult to find wanted software by technique, add a page titled: What do you want to do?. (lists of software by single crystal and powder methods). Link this into the top and bottom banners of each webpage.

Saturday 23rd March 2002 until Thursday 28th March 2002
  • The CCP14 Secretary (Lachlan Cranswick) will be at the British Crystallographic Meeting in Nottingham. Thus there will be delays on updating the CCP14 website and answering Emails. Apologies in advance for any inconvenience this may cause.
23rd March 2002
22nd March 2002

Wednesday 30th January 2002 until Wednesday 20th March 2002
12th March 2002

8th March 2002
7th March 2002
4th March 2002

28th February 2002
27th February 2002
26th February 2002
25th February 2002

21st February 2002
  • There are still network problems at the Daresbury Laboratory, possibly due to the a Daresbury firewall misconfiguration. For now, use the Canada or US CCP14 mirrors.
20th February 2002
  • Due to network problems at the Daresbury Laboratory, the main CCP14 server was not reliably available on the 20th February 2002. The Daresbury Lab network is now functioning and the CCP14 is available again. Apologies for any inconvenience this may have caused.
19th February 2002

  • As part of CCP14 Admin:

    • Due to root exploitable security problems in rsync, quickly upgrade the the UK CCP14 server to rsync 2.5.2 mirroring software. Also update CCP14 based rsync documentation. If any problems occur with the mirroring of the Canadian and US mirrors, there may have to be tolerated for the short term until more rsync bug-fixes become available.
29th January 2002
27th January 2002
25th January 2002
24th January 2002
Tuesday 22nd and Wednesday 23rd January 2002
  • The CCP14 secretary (Lachlan Cranswick) will be at the Department of Chemistry, Loughborough University for most of Tuesday 22nd and Wednesday 23rd. Thus there will be a delay in answering E-mails. Apologies in advance for any inconvenience.
19th January 2002

  • As part of CCP14 Admin, CCP14 Security Links and Information, Linux Information for Crystallography and FreeBSD Unix for Crystallography:

    • Fix up problems with installing the latest OpenSSH Secure Shell and update page on Compiling OpenSSH Secure Shell for Linux/UNIX with hints on compiling OpenSSL on SGI IRIX.

      There was a mistake in the previous version of the OpenSSH tutorial webpage in that it was not compiled using the "--with-tcp-wrappers" (mentioned in the fine print). This "--with-tcp-wrappers" option is required so that "/etc/host.allow" - "/etc/host.deny" can operate. While compiling "--with-tcp-wrappers" under Linux is straightforward, compiling it under SGI IRIX can put you into a world of frustration. Some tricks to get this eventuall done are described.

      Please note that the new CCP14 web/ftp/internet PC based server with SCSI disk system has been purchased and will be running Linux. While still being setup and tested (also involving transfer of domain config from Daresbury Laboratory to Birkbeck College), this may slow down the frequency of tutorial updates on the CCP14 webpage.

17th January 2002
15th January 2002
9th January 2002
8th January 2002

7th January 2002

6th January 2002
5th January 2002
  • Due to a hard-disk crash, the US based CCP14 mirror is temporarily down. But this still leaves the UK and Canadian mirrors which are fully functioning.

4th January 2002
3rd January 2002
2nd January 2002

28th December 2001
27th December 2001
24th December 2001

22nd December 2001

Wednesday 19th December 2001
  • The CCP14 Secretary (Lachlan Cranswick) will be visiting the Chemical Crystallography Laboratory, Oxford University for the day. Thus there may be delays in replying to E-mail queries. Sorry for any inconvenience.
16th December 2001
14th December 2001
13th December 2001

11th December 2001
10th December 2001

9th December 2001

  • As part of Problems and Solutions web page

    • Update tutorials on installing Linux and MS-Windows dual boot systems for Crystallographic Applications with some recommended disclaimers from the local network support group.

      Mainly concentrating on: In some organisations and departments, installing unauthorized software or operating systems such as Linux could be a sackable offence. If in doubt, check with your network support group. Also, take note that some distributions and setup options may also install software deemed to be "hacker tools". Presence of "hacker tools" on a computer system could prompt management or criminal action against "offenders".

  • As part of Auto-mirrored updates:

    • Update web addresses for Nita Dragoe's Powder v2.00 powder diffraction toolkit software (powder data conversion, powder data processing, indexing and unit cell refinement) This is now maintained directly by Nita at the CCP14 UK website:

      [CCP14 UK Mirror] [CCP14 Canadian Mirror] [CCP14 USA Mirror]

6th December 2001
5th December 2001
3rd December 2001
1st December 2001

  • As part of Auto-mirrored software:

    • There is an update of the Computational Crystallography Toolbox (CCTBX) - (Grosse-Kunstleve, Sauter, Moriarty and Adams). "Python and C++ collection of fundamental procedures for Computational Crystallography and currently includes a unit cell toolbox (uctbx), a space group toolbox (sgtbx) and an element toolbox (eltbx) for the handling of scattering factors and other element properties."

      CCTBX Homepage: [Original]
      FTP Download: [UK CCP14 Web Mirror] | [UK CCP14 FTP Mirror] [Canadian CCP14 Web Mirror] | [US CCP14 Web Mirror]

29th November 2001
28th November 2001
27th November 2001
  • Update CCP14 on CD-ROM webpage with the latest advertisement artwork. This free CD-ROM is designed for people isolated from the internet or on very slow network links.
    (Artwork thanks to Andrea Sharpe at the IUCr in Chester, UK)

25th November 2001
24th November 2001
23rd November 2001
22nd November 2001
20th November 2001

19th November 2001
18th November 2001
  • As part of Auto-mirrored software and CCP14 Config Administration Information:

    • Test and update to the latest GNU WGET 1.7.1 web and ftp auto-mirroring software. On testing for the weekend, this version seem to be the first that can handle some arcane forms of modern HTML and Java scripting correctly, does not occassionally core dump on SGI IRIX and has the ability to mirror UNIX FTPD servers, Mac FTPD servers, Windows NT FTPD servers and VMS FTPD servers correctly. (thus custom compiled versions of WGET optimised for specialised crystallographic mirroring can be removed and rationalize on a single version)

      If you have any difficulties or experience problems with the software and web mirrors (including if some of the mirrors seem out of date), please feel free to contact the CCP14

16th November 2001

15th November 2001
14th November 2001
13th November 2001
  • As part of CCP14 Config Administration Information

    • Fix up some auto-mirroring scripts traced to problems caused by "Web-Caching". Hopefully fixed for good using the WGET --cache=off option. Update the WGET auto-mirroring page with information reflecting this; as well as tricks for compiling the latest WGET 1.7. Most of the mirroring scripts still use WGET 1.5.3 as the later versions compiled on SGI IRIX are still unstable on mirroring resulting in the occassional core dump.
12th November 2001
11th November 2001
9th November 2001
8th November 2001

5th November 2001
2nd November 2001
31st October 2001
30th October 2001

26th October 2001
24th October 2001
21st October 2001

19th October 2001
18th October 2001

17th October 2001
15th October 2001

14th October 2001

11th October 2001
10th October 2001
9th October 2001

8th October 2001

7th October 2001
  • Thanks to Marcus Bond of Southeast Missouri State University, USA; and Ian Swainson/Ronald Rogge of the Steacie Institute for Molecular Sciences, National Research Council, Canada - there are now two full CCP14 mirrors in the USA and Canada. The websites are updated each morning UK time and 3 hourly during the afternoon and evening (UK time). Thus use the CCP14 website that gives you the quickest and most convenient access. It will take a little while longer for "all" the CCP14 webpages containing pointers to mirrored software to reflect the availability of these overseas mirrors. (Also, the Australian partial CCP14 mirror has been giving prolonged reliability problems that are yet to be fixed. Thus links to the Australian mirror are being removed until this is rectified.)

5th October 2001
  • As part of Auto-mirrored updates:

    • There is a new version of Gretep (crystal structure plotting software) (Part of the LMGP Suite for Windows software by Jean Laugier and Bernard Bochu). New features include:
      • New menus and Icon display to hopefully make things easier
      • New feature: Custom bond labels (either Horizontal or oblique to the bond) with the default text as the bond length
      • New feature: "Set the Ring Middle" icon find the centre of a ring to allow the creation of a "Ring-Metal" bond
      • New feature: Custom bond option (colour and thickness)
      • New feature: The Mask atoms option will now allow you to mask an "area" of atoms using click and drag with the mouse.
      • Font type and sizes can be different for "Atom labels" and "bond labels".

    • LMGP Suite tutorials information:

    • Download:
    • [CCP14 UK Web Mirror] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror]

4th October 2001
3rd October 2001
1st October 2001
  • As part of CCP14 Mirrored Software and Single Crystal Twinning Software and Web Resources:

    • Mirror Daniel B. Litvin Spacegroup and Crystallographic software (Space Group Multiplication, Properties of the 32 Point Groups (This program gives the notation, elements, subgroups, centralizers, normalizers, normal subgroups, and coset and double coset decompositions of the 32 crystallographic point groups). Icosahedral Point Groups, Tensor Distinction of Non-ferroelastic Magnetoelectric Domain Pair, Non-magnetic Twin Laws, Magnetic Completely Transposable Twin Laws and Tensor Distinction, VRML General Position / Symmetry Diagrams of the 80 Layer Groups, Magnetic Subperiodic Groups, Subperiodic Groups Isomorphic to Factor Groups of Reducible Space Groups, Properties of the Magnetic Point Groups.):

      [Original homepage] | [UK CCP14 Web Mirror] | [Canadian CCP14 Web Mirror] | [US CCP14 Web Mirror]

30th September 2001

  • As part of CCP14 Mirrored Software:

    • Fix up mirroring script for the DrawXTL structure viewing software by Larry W. Finger and Martin Kroeker. The latest DrawXTL is version 3.0 and works on Windows/DOS, Mac and UNIX. DrawXTL can display ball-and-stick (with thermal ellipsoids) and polyhedral diagrams with polyhedra of any desired shape, not just tetrahedra or octahedra.

      [DrawXTL website] | [UK CCP14 Web Mirror]

28th September 2001

  • As part of CCP14 Admin Information :

    • Thanks to Chris Dean, upgrade the CCP14 SGI O2 webserver from IRIX 6.5.11 to IRIX 6.5.13. If you experience any problems or nuances with browsing the server, please feel free to contact the CCP14
Tuesday 25th September to Thursday 27th September, 2001
  • The CCP14 secretary (Lachlan Cranswick) will at Daresbury Laboratory from Tuesday 25th September to Thursday 27th September and thus there will be delays on answering E-mails and doing web updates. Apologies in advance for any inconvenience this causes.

24th September 2001
22nd September 2001

  • As part of maths and algorithms :

    • Add a section on Maximum-Likelihood to contain references for ABFFIT - Peak Profiling of Powder Diffraction data using Maximum-Likelihood by Anestis Antoniadis, Jacques Berruyer and Alian Filhol.

      Extra references, links, etc for the maths and algorithms page is appreciated.

20th September 2001
Wednesday 19th September, 2001
17th September, 2001
16th September 2001
15th September 2001
14th September 2001

12th September 2001
10th September 2001
7th September 2001
  • Thanks to feedback from Michael Barker - update the mailing lists page to clarify on the sci.techniques.xtallography Mailing list gateway, and add the IUCr based mailing lists.

    Also update Other Web Sites page with modern links to search engines (Google.com seems to be the best search engine at the moment) and killing bad links from the now mass of defunct websites of yesteryear.

6th September 2001
4th September 2001

  • As part of CCP14 Administration Information:

    • Due to space limitations on the present 3 year old CCP14 webserver, the Redhat Linux and FreeBSD webmirrors were rather quickly removed (fixing broken links and web redirects to follow soon) (there are now plenty of other Linux and FreeBSD mirrors around the place). Apologies if this inconveniences anyone.

      Crystallographic software is the primary reason for the CCP14 server's existence so all other non-crystallographic mirrored material is expendable if server disk space becomes scarce. (there is now 15 Gig of free disk on the CCP14 webserver instead of the 2 Gig that was free before the removal of the Linux and FreeBSD mirrors)

      Mainly due to the move of the CCP14 project to be physically located at Birkbeck College, London, a new CCP14 webserver is in the process of being obtained with enough disk space to be happy for crystallographic, Linux and FreeBSD mirrors for the next three years. A new office PC has just arrived (complementing/replacing a painfully slow laptop) so there should be more active work on the CCP14 webpages once the backlog of jobs which accumulated during the ECM2001 conference are taken care of.

Saturday 25th August to Sunday 2nd September August 2001
  • The CCP14 secretary (Lachlan Cranswick) will be attending the ECM 2001 meeting in Krakow, Poland. Thus, during this time, there will be delays in replying to Emails and apologies for any inconvenience this may cause.

  • ECM2001 Talk notes: "New features in existing powder diffraction software - to help battle ever more complex crystallographic problems" by Lachlan M. D. Cranswick (CCP14 Secretary) - For ECM 2001: IG_9.1: Crystallographic Computing: Advanced Computational Tools for Small Molecules and Materials (Monday, 27th August 2001) ECM 2001 - Krakow / Cracow - Poland.
23rd August 2001
22nd August 2001
20th August 2001
19th August 2001
16th August 2001 - evening

16th August 2001
15th August 2001
  • As part of Problems and Solutions and CCP14 Tutorials:

    • Update to Le Bail method homepage (whole profile powder diffraction pattern fitting method) to include the full reference to use for publication. ("Ab-initio structure determination of LiSbWO6 by X-ray powder diffraction", A. Le Bail, H. Duroy & J.L. Fourquet, Mat. Res. Bull. 23 (1988) 447-452.)

14th August 2001

11th August 2001

5th August 2001
  • Apologies for lack of web page updates. The CCP14 Secretary (Lachlan Cranswick) has now officially re-started the CCP14 position at Birkbeck, University of London, London, UK.

    Settling in time, setting up of new computers, paperwork, catching the London flu, and the nuances of pay-as-you-go electricity meters in his London slum accomodation are taking their toll (should he - as mentioned in the Friday 3rd August London "Times" - start using candles to save on personal London electricity costs?). Regular CCP14 updates are expected as soon as possible.

    If you did not receive an expected response to an E-mail query - please try again as E-mail systems have been problematic.

Saturday 21st July to Wedesday 1st August 2001
  • The CCP14 secretary will be attending the ACA 2001 meeting in Los Angelos, then in-transit to Birkbeck College, London, UK to take up the renewed CCP14 grant position. Thus there will be delays in replying to Emails and apologies for any inconvenience this may cause.

  • Re-updated talk notes (links should now work) for: "Building a teaching course around crystallographic freeware" - for ACA 2001 - Los Angelos, USA: 21st July to 26th July 2001 - by Lachlan M. D. Cranswick (CCP14 Secretary).
Thursday 11th January 2001 until 1st August 2001
  • The CCP14 Secretary (Lachlan Cranswick) will be in Melbourne, Australia from the 11th of January 2001 until 5th March 2001. Then from the 11th of March 2001 at the Lamont-Doherty Earth Observatory, Columbia Univesity, New York, USA under their International Scholar's program. Internet connectivity willing, the CCP14 Website will be minimally maintained and E-mail queries answered. Apologies in advance for any inconvenience this may cause.
20th July 2001

19th July 2001

14th July 2001
11th July 2001
10th July 2001
9th July 2001

Tuesday 3rd July to Monday 9th July 2001

  • The CCP14 Secretary (Lachlan Cranswick) will be out of E-mail range from Tuesday 3rd July to Monday 9th July 2001. Thus there will be a delay in replying to any E-mails or queries until Monday 9th July.
2nd July 2001

  • A Daresbury Laboratory, UK computer room power outage affected the CCP14 server over the weekend up to Monday 2nd of July. Apologies if this caused users any inconvenient and everything should now be fully functional again..
28th June 2001

27th June 2001
23rd June 2001

22nd June 2001
21st June 2001
19th June 2001
16th June 2001
14th June 2001

13th June 2001

  • As part of CCP14 Mirrored Software:

    • Mirror Wan Hong's software: Specon (spectrometry MCA binary data conversion software); PTableDB (Periodic table database for Windows) and Ion HSTOP for Windows (Stopping Power Calculation). While Specon is made for spectrometry, as it can handle a variety of binary MCA of which some are relevant to crystallography (e.g., ORTEC CHN binary format)
      Specon Homepage: [Original] | [UK CCP14 Web Mirror]
      PTableDB Homepage: [Original] | [UK CCP14 Web Mirror]
      Ion HSTOP : [Original] | [UK CCP14 Web Mirror]

12th June 2001
11th June 2001
8th June 2001
3rd June 2001
2nd June 2001

31st May 2001
23rd May 2001
22nd May 2001

18th May 2001
14th May 2001
8th May 2001
5th May 2001
3rd May 2001

1st May 2001

  • As part of CCP14 Mirrored Software:

    • Mirror Diffax by M. M. J. Treacy, M. W. Deem and J. M. Newsam - for disordered structures - software with Mac/PC binaries and Fortran source code for calculating diffraction patterns from crystals that contain coherent planar defects, such as twins and stacking faults:
      FTP Download: [Original] | [UK CCP14 Web Mirror] | [UK CCP14 FTP Mirror]

Saturday 21st April to Saturday 28th April 2001
21st April 2001
18th April 2001

16th April 2001
11th April 2001

  • As part of Problems and Solutions web page:

    • Modify page on Calibration standards for Powder Diffraction - presently focussing on Silver Behenate as a low to medium angle calibration standard for powder diffraction to also include cell values for NBS/NIST Standard Reference Material: Silicon 640a, Silicon 640b and Silicon 640c.

9th April 2001

3rd April 2001
1st April 2001
29th March 2001
28th March 2001
27th March 2001

  • As part of CCP14 Admin Information :

    • Thanks to Chris Dean, upgrade of the CCP14 SGI O2 webserver from IRIX 6.5.10 to IRIX 6.5.11. If you experience any problems or nuances with browsing the server, please feel free to contact the CCP14

22nd March 2001
21st March 2001

17th March 2001
15th March 2001

12th March 2001

Monday 5th to Sunday 11th March 2001
2nd March 2001

1st March 2001
28th February 2001

26th February 2001
Saturday 17th to Thursday 22nd February 2001
15th February 2001
Tuesday 13th February 2001
8th February 2001

  • As part of Auto-mirrored updates:

    • As part of the LMGP Suite for Windows by Jean Laugier and Bernard Bochu, update Scatfac (X-ray Atomic Scattering factor display software) with a version that does not crash when using Windows Large Fonts. (Though it is recommended to only use Windows Small Fonts with LMGP suite software.

      Bugfix versions of Truecell, LePage for Windows and the latest Beta test of Chekcell for Windows has also been uploaded.

    • Scatfac tutorial runthroughs: part of the LMGP suite for Windows by Jean Laugier and Bernard Bochu

    • Scatfac for Windows Download:
    • UK CCP14 Mirror
    • Canadian CCP14 Mirror
    • Australian CCP14 Mirror
6th February 2001

  • CCP14 Tutorials and Auto-mirrored Software:

    • Due to some extended changes in the original Powder Cell software site in Germany (Structure Visualisation/Manipulation, Powder Pattern Calculation and Profile Fitting by Werner Kraus and Gert Nolze), the primary "Powder Cell" webpage is temporarily the UK auto-mirrored version. Refer to the Powder Cell for Windows Tutorials for up to date web addresses and download information
31st January 2001
  • As part of Auto-mirrored updates:

    • As part of the LMGP Suite for Windows by Jean Laugier and Bernard Bochu, there is a new program called Scatfac - which is an X-ray Atomic Scattering factor display software which can display 1 to 2 elements on the screen. This is complementary to DISPANO - Anomalous Scattering factor display software which has the option of using either "Brenann and Cowan" or "Sasaki" data.

    • Scatfac tutorial runthroughs: part of the LMGP suite for Windows by Jean Laugier and Bernard Bochu

    • Scatfac for Windows Download:
    • UK CCP14 Mirror
    • Canadian CCP14 Mirror
    • Australian CCP14 Mirror
Thursday 25th January 2001
24th January 2001

23rd January 2001

  • As part of CCP14 Admin :

    • Thanks to Jean from the CSIRO Division of Minerals Library (Melbourne, Australia); the mispelling of "weird" and its derivatives was fixed on all relevant CCP14 webpages.
22nd January 2001

19th January 2001
17th January 2001

16th January 2001
15th January 2001
11th January 2001

Wednesday 10th January 2001
  • Railtrack and the trains willing, CCP14 Secretary (Lachlan Cranswick) will be visiting the School of Chemistry, University of Nottingham, UK to present a talk on Freely Available Crystallographic Software as well as software demos. (University of Nottingham contact for visit: Dr Sandy Blake).

    Thus there may be a delay in replying to E-mail queries.

10th January 2001
  • As part of Auto-mirrored updates:

    • As part of the LMGP Suite for Windows by Jean Laugier and Bernard Bochu, there is a new LePage for Windows (a port of the original LePage fortran code by of Ton Spek and A. Meetsma). LePage determines the metrical symmetry of a given lattice including sub cell and super cell searching. LePage is already included in single crystal suites such as WinGX and Platon. However, LePage for Windows can be useful as a stand alone program, especially for powder diffraction based problems.

    • LePage tutorial runthroughs: part of the LMGP suite for Windows by Jean Laugier and Bernard Bochu

    • LePage for Windows Download:
    • UK CCP14 Mirror
    • Canadian CCP14 Mirror
    • Australian CCP14 Mirror

The original LePage fortran code by of Ton Spek and A. Meetsma is available off the internet.

9th January 2001
  • As part of CCP14 Admin :

    • Thanks to dilligent CCP14 user feedback; the mispelling of "render" was fixed on all relevant CCP14 webpages.

7th January 2001

4th January 2001 - Late Afternoon
4th January 2001
  • As part of CCP14 Admin Information :

    • Upgrade of the CCP14 SGI O2 webserver from IRIX 6.5.9 to IRIX 6.5.10. If you experience any problems or nuances with browsing the server, please feel free to contact the CCP14

3rd January 2001
  • As part of CCP14 Admin Information :

    • Install the open source SWISH-E web search engine for "free text" searching of the CCP14 web site (Windows and UNIX versions available for people interested in trying this on their own web sites). SWISH-E appears to be lighting fast on searches compared to the older Isearch software; plus has "Relevancy Scoring" to hopefully get the desired information up near the top of the hit list. (Plus it is more flexible to administer, and has a few extra features). As with the previous system, the search databases have been split into 4 parts to aid in maximizing relevant results.

      Feel free to report any weirdness or lack of success in using this new search facility, as some tweaking and customization may still be required (search engine software is easy to perturb).

      If this new software turns out to be a disaster, the old, slower Isearch system can be re-enabled quickly and easily. There are some tricks to get