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
2nd January 2001
1st January 2001
31st December 2000
30th December 2000
  • As part of CCP14 Admin Information :

    • "Deck the halls with boughs of SPAM": After facing the wrath and fury of Dr Oblivious and his bouncing SPAM of terror: update page on SPAM E-mail supposedly Originating from the CCP14.ac.uk domain. If you have received SPAM Emails supposedly originating from the CCP14.ac.uk domain - apologies but these are forged and do not originate from the CCP14 domain. Information is provided on how to interpret where these Emails are actually originating from. There is no need to use the offending SPAM to bounce attack the CCP14 mailbox. We are happy to get "single" copies of the offending SPAM E-mail so we can try and help trace the misbehaving ("relaying") E-mail servers and put them out of action.
29th December 2000

24th December 2000

22nd December 2000

20th December 2000
19th December 2000

  • Update CCP14 Config Administration Information

    • Update documention with respect to the open source GPL'd ProFTPD FTPD server. Look into improving security and and document methods for allowing FTP only CCP14 development users of the webserver to change their passwords (/bin/passwd trick via telnet and secure shell).
18th December 2000
17th December 2000
  • New version of: CRYSFIRE for DOS/Windows Powder Indexing System by Robin Shirley.

  • The latest addition to the Crysfire powder indexing suite is a program called unscale which makes Crysfire more convenient for tackling proteins and other large cell data by using "rescaling". Rescaling was the method used by Bob von Dreele and co-workers on synchrotron powder data to help index proteins: (R. B. Von Dreele, P. W. Stephens, G. D. Smith and R. H. Blessing, "The first protein crystal structure determined from high-resolution X-ray powder diffraction data: a variant of T3R3 human insulin-zinc complex produced by grinding", Acta Cryst. (2000). D56, 1549-1553.)

    There is a tutorial run-through and guide for using rescaling withing Crysfire:

  • Crysfire comes with and links seemlessly into:
    • Treor90 (Per-Eric Werner)
    • Ito12 (Jan Visser)
    • Dicvol91 (D. Louër)
    • Taup (Daniel Taupin) (also called Powder - Daniel Taupin's Index-Permutation program)
    • Kohl (Franz Kohlbeck)
    • FJZN (Jan Visser & R. Shirley)
    • Lzon (Robin Shirley, Daniel Louer & Jan Visser)
    • LOSHFZRF (Daniel Louer & Robin Shirley)

  • Summary files are generated with one solution per line making it easy to scope the solution space of the cells:

  • Crysfire also includes the extra programs:
    • xf2crys - program for importing "Coehlo and Cheary's" XFIT Peak Profile files into CRYSFIRE CDT format. (default filename xfit.txt)
    • wf2crys - program for importing "Stefan Krumm's" Winfit Peak Profile files into CRYSFIRE CDT format. (default filename winfit.dat)
    • udi2crys - program for Philips UDI peak find data files into CRYSFIRE CDT format.
    • MERGESUM Program: Merges the CRYSFIRE summary files for different dataset names.

  • Also, Chekcell for Windows (part of the LMGP suite Jean Laugier and Bernard Bochu) links into Crysfire enabling graphical interpretation of the Crysfire SUM Summary file.

  • There are also bleeding_edge_beta_versions of the latest Chekcell (latest beta version is quite well tested) which now has:
    • LePage for Windows (from original Fortran code by A.L.Spek and A. Meetsma - ftp://xraysoft.chem.uu.nl/pub/unix/lepage/ ) for obtaining the reduced cell and searching for sub and super cells.
    • GUI based cell transformation (Hex - Rhom, Obverse - Reverse, manually define the transformation matrix, etc);
    • HKL to peak assignment tolerance wizard,
    • Improved Truecell (potentially superceded by the more effecient LePage)
    • Ability to add and save manually inserted, transformed, Le page and Truecell found cells to the summary list.
    • Sorting of the summary list as well as ellimination of unwanted cell types (e.g., elliminating a few 1000 triclinic trial cells from a summary list)
    • Other convenience features.
    • Beta versions of Chekcell are located in the bleeding_edge_beta_versions subdirectory of the above download sites.
    • The above Chekcell features help get around the bias in powder indexing programs that favour low volume low symmetry cells.
    • There is also a pre-release stand alone version of Le Page for Windows in the above mentioned bleeding_edge_beta_versions sub-directory.
16th December 2000

Sunday 5th November 2000 to Thursday 14th December 2000
11th December 2000 - afternoon
11th December 2000
6th December 2000 - afternoon
6th December 2000
4th December 2000

30th November 2000

26th November 2000

23rd November 2000
  • As part of Auto-mirrored updates:

    • There is a new version of GRETEP (Grenoble Thermal Ellipsoids Plot Program - part of the LMGP Suite for Windows by Jean Laugier and Bernard Bochu) which can now load CIF structure files and incorporates I.D.Brown's Getspec software for allowing point and click use of Hermann-Maugn, Hall and Spacegroup Numbers.

    • Gretep tutorials information: part of the LMGP suite for Windows by Jean Laugier and Bernard Bochu

    • Gretep Download (it is best to download from the UK mirror as it will take 24 hours for the Canadian and Australian servers to update):
    • UK CCP14 Mirror
    • Canadian CCP14 Mirror
    • Australian CCP14 Mirror
22nd November 2000
  • Auto-mirrored updates:

    • Auto mirror WULFFMAN for UNIX by Andrew Roosen, Ryan McCormack, W. Craig Carter website: ("Wulffman is a program for interactively examining the Wulff shapes of crystals with specified symmetries. The Wulff shape is the shape that possesses the lowest surface energy for a fixed volume, and hence represents the ideal shape that the crystal would take in the absence of other constraints." Executables for UNIX and source code areprovided.) [WULFFMAN for UNIX] | [UK CCP14 Web Mirror]
20th November 2000
18th November 2000
  • Auto-mirrored updates:

    • Auto mirror RAD, FIT, PEDX, IFO software for Amorphous and High Q/PDF analysis by Valeri Petkov: (RAD, a program for analysis of X-ray diffraction data from amorphous materials for personal computers, FIT, a computer program for decmposition of powder diffraction patterns and profile analysis of pair correlation functions, PEDX: a program for radial-distribution-function analysis of energy-dispersive X-ray diffraction data from disordered materials, IFO: a Program for Image-Reconstruction-Type Calculation of Atomic Distribution Functions for Disordered Materials.") [RAD, FIT, PEDX and IFO webpage] | [UK CCP14 Web Mirror]
4th November 2000

  • Again, after user feedback, try and improve findability/usability of CCP14 website or (again) die in the attempt! (A bad web designer dies go through many such lives)

    Under user direction, change the look of the top and bottom "quick links". GIF graphical menus are not used as this can lead to eventual slow download death.

    Remove the Java Script on the front page to speed up loading and minimize negative effects on some web browsers.

    Thanks as well to artistic feedback from Scott, add a clickable GIF Site Map of the CCP14 website.

    Please feel free to give feedback/suggestions. The assumption is that if no feedback is received then things are working fine. A large amount of work still has to be done to enable findability of information and improve the tutorials. The above site map may help and creating similar Clickable GIFs for tutorial Pathways are being looked into.

2nd November 2000

Wednesday 1st November 2000
  • Railtrack and the trains willing, CCP14 Secretary (Lachlan Cranswick) will be visiting the Department of Chemistry, University of Loughborough, UK to present a talk on Freely Available Crystallographic Software as well as software demos. (University of Loughborough contact for visit: Professor Stephen Fletcher).

    Thus there may be a delay in replying to E-mail queries. Sorry for any inconvenience.

1st November 2000
  • Auto-mirrored updates:

    • Auto mirror ISOTROPY software by Harold T. Stokes and Dorian M. Hatch: applies group theoretical methods to the analysis of crystal symmetry: includes; ISOTROPY, SMODES, FINDSYM, SYMSEARCH [ISOTROPY Homepage] | [UK CCP14 Web Mirror]
31st October 2000

  • As part of Auto-mirrored updates:

    • Add mirror page of Scott Belmonte's new Coue program to convert Crystals LIST 16 bond length restraint files to i) GSAS Macro format and ii) Bruker Topas format.
      [Deposited at CCP14 UK Mirror]
27th October 2000
26th October 2000
24th October 2000

22nd October 2000

21st October 2000

Tuesday 17th October to Friday 20th October 2000

  • The CCP14 Secretary (Lachlan Cranswick) will be visting Birkbeck College, London and the Natural History Museum in London. E-mail will be checked and site updated via telecommuting where possible. Apologies again in advance for any inconvenience this causes.

17th October 2000
16th October 2000
15th October 2000

  • Daresbury Laboratory site Network Downtime which also affected the CCP14 server from 8:00am to 3:30pm, Sunday 15th October. This was for major site network maintenance. Apologies for the inconvenience if you were affected by this..

14th October 2000
Tuesday 3rd October to Saturday 14th October 2000

3rd October 1999

2nd October 2000

  • Downtime on the CCP14 server from 4:20pm to 4:38pm, Monday 2nd September 2000.
    This was to add in a new high capacity SCSI hard-disk to the CCP14 SGI O2 web server. Sorry for any inconvenience if you were affected by this.

  • Auto-mirrored updates:

    • Auto mirror the DS*SYSTEM Single Crystal Suite by S and K Okada; including Multan, ShakePSD, ShakePSDL for Structure Solution; LSBF for Refinement and other programs such as Parst, Pluto, Thma, etc. [Homepage at UK CCP14 website] | [Australian CCP14 Web Mirror] | [Canadian CCP14 Web Mirror]

      • Structure Solution Reference: "Okada, S.; Okada, K. A DIRECT-SEARCHER Automatic System (Version 4) Running on Windows Personal Computers. Z. Kristallogr. 2000, 215, 131-143."
      • Structure Refinement Reference: "Okada, S.; Okada, K. Detailed Differential Coefficients of Anomalous Dispersion Terms to Derivatives in Least-Squares Refinement for X-ray Crystallography. Comput. Chem. 2000, 24(2), 143-158."

1st October 2000
29th September 2000

28th September 2000

Tuesday 26th September to Wednesday 27th September 2000
  • The CCP14 Secretary (Lachlan Cranswick) will be visiting the Chemical Crystallography Laboratory, Oxford University.

    Things will be maintained where possible via telecommuting and there may be delays in replying to E-mail queries. Sorry for any inconvenience.

26th September 2000
25th September 2000
24th September 2000
  • As part of Auto-mirrored updates:

    • New bugfix/feature releases of the CELREF (powder diffraction unit cell refinement software); Chekcell (graphical powder indexing helper tool) and logic improvement to of Orient Express (Laue Method crystal alignment software) (part of the LMGP Suite (Laboratoire des Materiaux et du Génie Physique de l'Ecole Supérieure de Physique de Grenoble) suite for Windows by Jean Laugier and Bernard Bochu) -

      [CCP14 UK Based Mirror for LMGP Suite]

      Refer LMGP Suite tutorials page

      Chekcell and Celref now output 2-theta positions in the summary file to 4 decimal places and Orient express no longer has the non-functional BMP file as a loading option from the File menu. Check the Orient Express tutorial on how to interact with the program.

23rd September 2000

  • As part of Auto-mirrored updates:

    • New bugfix release of the CELREF (unit cell refinement software) and feature improvement version of Orient Express (Laue Method crystal alignment software) (part of the LMGP Suite (Laboratoire des Materiaux et du Génie Physique de l'Ecole Supérieure de Physique de Grenoble) suite for Windows by Jean Laugier and Bernard Bochu)) -

      [CCP14 UK Based Mirror for LMGP Suite]

      Refer LMGP Suite tutorials page

  • As part of Auto-mirrored updates:

    • Stop mirroring the Povray rendering software website (but still mirror the FTP download/executable sites) due to uncontrolled weirdness in the combination of the WGET mirroring software and changes in the Povray.org domain involving dynamic webpage generation - that resulted in ~3 Gig of largely irrelevant HTML files being mirrored on the CCP14 site.

      Povray Home site: http://www.povray.org]

      [Povray FTP Site] [CCP14 UK Based Mirror]

  • Update CCP14 Config Administration Information

    • Install the latest CVS version of the open source GPL'd ProFTPD FTPD server. Fix up and enhance some sloppy security configuration plus make use of extra features in the latest CVS version of ProFTPD. This seems to have fix up a PASV bug in the ProFTPD server (noticeable to some who live behind firewalls); and also allows secure setup of a Firewall friendly CCP14 developer upload area. Secure Shell based FTP Tunnelling (broken due to previous security enhancements in the ProFTPD software) is now working by using the AllowForeignAddress on on restricted access upload "virtual servers". Update the corresponding CCP14 based ProFTPD documentation.

      If you experience any difficulties with CCP14 based anonymous FTP servers, please contact the CCP14.

  • Unscheduled downtime on the CCP14 server from 8:00pm to 8:20pm Friday 22nd September due to system administrator error involving the combination of: i) tightening up anti-hacker security on the ProFTPD config; ii) a null X-windows "copy/paste buffer"; iii) killall; iv) root user mode; and v) an afterhours locked and alarmed computer room. Sorry for inconvenience. Bit of trivia for the UNIX types; killall without any parameters (e.g., doing "killall" instead of "killall proftpd" has an extra effect: "When no processes are specified, killall terminates all processes that are not in the same process group as the caller. This form is for use in shutting down the system and is only available to the superuser."

    Sorry for any inconvenience if you were affected by this.

22nd September 2000
21st September 2000
Saturday 16th September to Tuesday 19th September 2000
16th September 2000

15th September 2000
14th September 2000

13th September 2000
12th September 2000

10th September 2000

  • Upgrade of the CCP14 SGI O2 webserver from IRIX 6.5.8 to IRIX 6.5.9. If you experience any problems or nuances with browsing the server, please feel free to contact the CCP14

  • Make cosmetic changes to the CCP14 main page; including updates pionting to EPSRC funded as well as other UK academic resources. (Frames | No Frames)

8th September 2000

7th September 2000

  • Due to feedback and complaints from CCP14 webpage users, add links to CCP14 based Tutorials adjacent to the relevant information on the Auto-mirrored websites

    Please note that if feedback is not received from CCP14 users, it is assumed the site is working easily and people are finding what they need to find. If you have difficulties, please feel free to E-mail them in as this is used as a guide for making the site better - and adding tutorials.

Sunday 3rd September to Sunday 10th September 2000
  • CCP14 Secretary (Lachlan Cranswick) will be in London at Birkbeck College, University of London for the entire week.

    Things will be maintained where possible via telecommuting and there may be delays in replying to E-mail queries. Sorry for any inconvenience.

1st September 2000
  • As part of CCP14 Admin Information :

    • Update page on SPAM E-mail supposedly Originating from the CCP14.ac.uk domain. If you have received SPAM Emails supposedly originating from the CCP14.ac.uk domain - apologies but these are forged and do not originate from the CCP14 domain. Information is provided on how to interpret where these Emails are actually originating from.

      These SPAM messages are not benign to the CCP14 project. As well as giving the mistaken impression to a wide variety of people that the CCP14 project also promotes "get rich quick schemes", the enormous amount of "return" (forged) E-mails has forced messages sent to the ccp14@ccp14.ac.uk mail address to be dropped. This means these SPAM messages have effectively become a denial of service attack against the CCP14 mail server. (As a short term alternative, send query messages to ccp14@dl.ac.uk or l.cranswick@dl.ac.uk)
24th to 31st August 2000
23rd August 2000

21st August 2000

20th August 2000

16th August 2000

15th August 2000
10th August 2000
  • Late 9th to early 10th August 2000: Due to E-mail server problems at Daresbury laboratory, some E-mails may have been dropped or bounced by the server. If you sent an Email but did not receive a reply, please try again. Apologies for the inconvenience.

Sunday 6th August to Sunday 13th August 2000
  • CCP14 Secretary (Lachlan Cranswick) will be in London at Birkbeck College for the entire week.

    Things will be maintained where possible via telecommuting and there may be delays in replying to E-mail queries. Sorry for any inconvenience.

5th August 2000

4th August 2000

1st August 2000

29th July 2000

26th July 2000

  • Minor bugfix version of: CRYSFIRE for DOS/Windows (sequel to Crys2run) Powder Indexing System by Robin Shirley.

    1. Bugfixes: The latest 26th July Crysfire fixes directory-change problems; increases the array for self-calibration line-pairs from 20 to 100 pairs so as to support large datasets; and incorporates fixes for several reasonably significant bugs that have shown up.

    2. CRYSFIRE continues to support the 8 different indexing programs included with the distribution (TREOR, ITO, DICVOL, TAUP, KOHL, FJZN6, LZON and LOSH), integrating their results into a cumulative line-per-solution summary sorted on lines indexed and figure of merit.

  • Also, Chekcell for Windows (part of the LMGP suite Jean Laugier and Bernard Bochu) links into Crysfire enabling graphical interpretation of the Crysfire SUM Summary file.

25th July 2000
  • New version of: CRYSFIRE for DOS/Windows (sequel to Crys2run) Powder Indexing System by Robin Shirley.

  • New features include:

    1. Self calibration now offers a sample displacement correction option as an alternative to the zero of 2Theta. This is new maths and at the time of release is unpublished. A simulated example dataset SCDISTST is provided to illustrate this facility.
    2. Improved support for KOHL with options to increase user control over the crystal systems searched.
    3. udi2crys - a program for converting Philips UDI peak find data files into CRYS CDT format datasets (programs were already provided to import from Winfit and XFIT formats)
    4. crys2cif - a program to convert a CRYS CDT dataset file into IUCr CIF format (this facility had to be removed from CRYS to make room for the new sample-displacement correction facility).
    5. Various cosmetic improvements and minor bug fixes.

    6. CRYSFIRE continues to support the 8 different indexing programs included with the distribution (TREOR, ITO, DICVOL, TAUP, KOHL, FJZN6, LZON and LOSH), integrating their results into a cumulative line-per-solution summary sorted on lines indexed and figure of merit.

  • Also, Chekcell for Windows (part of the LMGP suite Jean Laugier and Bernard Bochu) links into Crysfire enabling graphical interpretation of the Crysfire SUM Summary file.

Tuesday 18th July to Sunday 23rd July 2000
  • CCP14 Secretary (Lachlan Cranswick) will be in London at Birkbeck College and the Natural History Museum.

    Things will be maintained via telecommuting but there may be delays in replying to E-mail queries. Sorry for any inconvenience.

18th July 2000

17th July 2000

16th July 2000
13th July 2000

12th July 2000

11th July 2000

19th June to 10th July 2000
  • During the routine mid year SRS Shutdown at Daresbury Laboratory, the CCP14 Secretary (Lachlan Cranswick) will be in London presenting demonstrations and tutorials of CCP14 based software.

    CCP14 site will be maintained via telecommuting but there may be delays in replying to E-mail queries.

25th June 2000

21st June 2000
16th June 2000
12th to 14th June 2000
  • CCP14 Secretary (Lachlan Cranswick) will be at the NOBUGS 3 Meeting, (An International Workshop on New Opportunities for Better User Group Software), 12th to 14th June, 2000, Daresbury Laboratory, Cheshire, UK.

    Thus there will be a delay in replying to E-mail queries during this time. Sorry for any inconvenience in advance.

    For those attending NOBUGS, bring some of your favourite data if you would like to get some live demonstrations of the various software available for single crystal and powder diffraction.

11th June 2000
8th June 2000

7th June 2000
4th June 2000
3rd June 2000
2nd June 2000
1st June 2000
  • Upgrade of the CCP14 SGI O2 webserver from IRIX 6.5.7 to IRIX 6.5.8. If you experience any problems or nuances with browsing the server, please feel free to contact the CCP14
31st May 2000
28th May 2000
26th May 2000

24th May 2000

23rd May 2000

  • As part of the Tutorials page:

    • Update the tutorial runthrough for Powder Cell for Windows (Structure Visualisation/Manipulation and Powder Pattern Calculation by Werner Kraus and Gert Nolze).
19th May 2000
18th May 2000
11th May 2000
7th May 2000
6th May 2000
  • New Bugfix and Feature Release of Chekcell for Windows powder Indexing helper tool.

    Chekcell can now handle non-standard spacegroup settings. for example, when the cell is orthorhombic, the user can choose one of the six possible settings (abc, bca, etc...) in a special window. It is also possible to do a "Best Spacegroup" searching on a manually entered cell. In the Best group or Best Solution test a lower limit for the number of checked reflections was introduced in order to make the test faster and the lists shorter.

    (part of the LMGP Suite (Laboratoire des Materiaux et du Génie Physique de l'Ecole Supérieure de Physique de Grenoble) suite for Windows by Jean Laugier and Bernard Bochu)) -

  • Download: UK CCP14 Mirror | Canadian CCP14 Mirror | Australian CCP14 Mirror

  • LMGP Suite tutorials page.

  • Crysfire Powder Indexing Suite tutorials page. (interlinked into Chekcell)
5th May 2000
4th May 2000
  • Macro Virus affecting Microsoft Mail and other MS software has forced the Daresbury Laboratory to be disconnected from the internet. When the network has been restored and you can view this message; Sorry for any inconvenience this may have caused.
4th May 2000
3rd May 2000

2nd May 2000
1st May 2000
28th April 2000
  • Try and improve findability/usability of CCP14 website or die in the attempt! Unfortunately, this has meant experimenting with JavaScript - which is not a fun thing to play with.

    The Main CCP14 Frontpage now has a relational menu to try and pack more into a smaller, quicker, easier to find area.

    If this works without breaking people's browsers (i.e., does not destroy usability in the name of trying to improve it), categories will hopefully be quickly expanded to include summary menus for "Single Crystal", "Powder Diffraction" and the "Auto-mirrors".

    Please feel free to give feedback/suggestions.

27th April 2000
24th April 2000
22nd April 2000
20th April 2000
19th April 2000
17th April 2000
15th April 2000
  • As part of Auto-mirrored updates:
    • There is are new feature and bugfix release of chekcell (graphical powder indexing helper tool) as well as a bugfix release of celref for windows.

    • Feature Addition: Massive speed improvement in auto-Cell and auto-Spacegroup assignment.
    • Feature Addition: Can now view and print out results from "Best Group" and "Best Solution" cell and spacegroup assignments.
    • Feature Addition: Can now abort a "Best Group" spacegroup assignment.
    • Bugfix: Chekcell had error importing some types of column peak find data (fixed)
    • Bugfix: Chekcell sometimes did not "refresh" the Crysfire SUM file when requested.
    • Other misc bug fixes relating to the "Massive speed improvement" that have hopefully been found before this release.

    • Bugfix: Chekcell and Celref (Miller Indices generator forgot lines when too close to another)

    (part of the LMGP Suite (Laboratoire des Materiaux et du Génie Physique de l'Ecole Supérieure de Physique de Grenoble) suite for Windows by Jean Laugier and Bernard Bochu)) -

  • Download:
  • UK CCP14 Mirror
  • Canadian CCP14 Mirror
  • Australian CCP14 Mirror

  • LMGP Suite tutorials page.

14th April 2000

12th April 2000

9th April 2000
  • As a result of the BCA (British Crystallographic Association) SPRING MEETING 2000, 3rd to 5th April, 2000, Heriot-Watt University, Edinburgh, add:
    • Day 2a Pictures Including the Chemical Crystallography Software Session

      Tuesday 4th April 2000, 9.00   CCG workshop: Software demonstrations on recent developments in software for chemical crystallography (Chaired by Simon Parsons of Edinburgh University)

      • 09.00-09.30 Paul Buerskens   DIRDIF: Routine structure solution using your chemical knowledge
      • 09.30-10.00 Chris Gilmore   maXus
      • 10.00-10.30 George Sheldrick   Direct Methods for Larger Structures
      • 10.30-11.00 ---- Coffee ----  
      • 11.00-11.30 David Watkin   CRYSTALS: The Next Generation
      • 11.30-12.00 Ton Spek   The Multiple Faces of Platon
      • 12.00-12.30 Lachlan Cranswick   Freely available software tools for chemical crystallography

    • Link this to the BCA Chemical Crystallography Software Session on Freely available software tools for chemical crystallography - presented at the BCA 2000 Conference, 4th April, 2000, Heriot-Watt University, Edinburgh - by Lachlan M. D. Cranswick (CCP14 Secretary)

7th April 2000 - 5.00 pm UK Time Update
  • There is an update of the below mentioned Chekcell powder indexing helper tool. Chekcell now has an improved Abort feature when performing a Best Cell automatic cell and spacegroup assignment - searching a mass of cells and wish it to stop but retain the results found already in the incomplete search.

    Please note that cache in various web browsers and proxy servers may have and still want to serve you the the older (dated 6th April 2000) version. Even if the cache is cleared, this can occassionally give problems. You may have to exit your browser and restart and/or also manually clean out the cache area. The version of chekcell you are after has a date stamp and size of the zip file of 07-Apr-2000 16:56 626k. The chekcell.exe has a date stamp (from the author's computer) of 06/04/00 10:52, 660,480 bytes.

    Pages on how to clear your cache with various browsers:

7th April 2000
  • As part of Auto-mirrored updates and the Tutorials Pages:

  • There is are new program now available as part of the LMGP Suite for Windows by Jean Laugier and Bernard Bochu.

    CHEKCELL: Graphically determining most likely cells and spacegroups from powder diffraction data.

    CHEKCELL for Windows helps in graphically identifying possible cells from powder indexing (automatic and manual point and click mode) and assigning spacegroups (again via automatic and manual point and click mode). The program is based on the design of the "celref" unit cell refinement software but optimised for easy graphical powder indexing.

    Using the combination of Crysfire (or any list of trial cells in the Crysfire *.SUM format) and Chekcell, Powder Indexing is no longer the drudgery it often is and becomes easier and less stressful. Especially when attempting the indexing of marginal data of poor resolution and/or large cells and/or possible spurious peaks.

    Chekcell reads a Crysfire powder indexing suite *.SUM summary file and can graphically help assign the "most likely spacegroups" for a particular cell by manual and automatic methods using the "Best Group" option.

    Using the automatic "BEST SOLUTION" option: Chekcell can easily browse the suggested trial cells generated by the programs within Crysfire (from the *.SUM summary file). The user has control over:

    • size of tested cells,
    • figure of merit,
    • number of peaks indexed,
    • avoiding repeat determinations of duplicate cells,
    • cell type that is automatically trialed for likely spacegroups.

    e.g., The various Crysfire programs give you a summary file with 1 to a few thousand different trial cells. Using the "BEST SOLUTION" option, Chekcell will automatically dredge through this mass of results and present the most likely cell/spacegroup combinations. Then allowing the user to manually check out these results and other guesses via a point and click Windows interface.

    It is still up to the user to interact with the powder indexing process in an intelligent manner; but CELREF takes most of the time-consuming drudge work.

    Tutorials and examples on using this program are available on the web:

    Chekcell can be obtained via download from the CCP14 Site and it's mirrors:

    (Note: Chekcell should still be considered a beta test version that is still under development. Please contact the authors at jean.laugier2@wanadoo.fr if you have any problems or feature requests. Please check for updates regularly.)

    (Crysfire Indexing Suite (with ito, treor, dicvol, taup, fjzn, kohl, losh and lzon) by Robin Shirley is freely available off the CCP14 web site - including tutorials on its use)

2nd to 7th April 2000
  • CCP14 Secretary (Lachlan Cranswick) will be at the BCA SPRING MEETING 2000, 4th April, 2000, Heriot-Watt University, Edinburgh. (Abstract Submission at: http://www.isis.rl.ac.uk/BCA2000/).

    Thus there will be a delay in replying to E-mail queries during this time. Sorry for any inconvenience in advance.

    For those attending the BCA, bring some of your favourite data if you would like to get some live demonstrations of the various software available for single crystal and powder diffraction.

  • The talk being presented at the BCA meeting is available on the web. "Freely available software tools for chemical crystallography"
2nd April 2000

1st April 2000

30th March 2000

26th March 2000

23rd March 2000
  • Auto-mirrored updates:
    • Update information on Wincell (unit cell refinement software for Windows) by Fazil Rajabalee and D. Mikailitchenko. [Home Site] | [UK CCP14 Mirror]

  • late 21st to early 23rd March 2000: Due to E-mail server problems at Daresbury laboratory, some E-mails may have been dropped by the server. Problems are still being experienced with improper headers. If you sent an Email but did not receive a reply, please try again.

21st March 2000
  • Update to the Tutorials Page:

    • Update tutorial run through and information on Beta Test version of MarchingCubes for Windows - 3D Contour Map Viewer - by Michal Husak to bring it in line with the latest release.

15th December 1999 to 18th March 2000
  • CCP14 Secretary (Lachlan Cranswick) will be visting Queens University Department of Geology, in Kingston, Ontario Canada, and the Lamont-Doherty Earth Observatory, Columbia University, New York, USA. from the 15th December 1999 to 18th March 2000. This is to mainly to hack on some single crystal equipment but the CCP14 site will be maintained via tele-commuting back to Daresbury Laboratory each day. There may be delays in answering E-mail depending on reliability of network links.
15th March 2000

14th March 2000

9th March 2000
  • As part of Auto-mirrored updates:
    • Due to problems in not recognising some listed spacegroups, there is are new bugfix/feature releases of
      • 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.

      (part of the LMGP Suite (Laboratoire des Materiaux et du Génie Physique de l'Ecole Supérieure de Physique de Grenoble) suite for Windows by Jean Laugier and Bernard Bochu)) -

      [CCP14 UK Based Mirror for LMGP Suite] including LMGP Suite tutorials page.

7th March 2000
  • As part of Auto-mirrored updates:
    • Repair problems with the Powder Cell for Windows Web Mirror - CCP14 UK Mirror | CCP14 Canadian Mirror | (Original PowderCell Homepage) Structure Visualisation/Manipulation and Powder Pattern Calculation by Werner Kraus and Gert Nolze. The latest version of PowderCell is beta version 2.3 and should definitely be upgraded over any older version. The new version also supports Le Bail extraction and size/strain analysis. Apologies for any inconvenience as this update did not appear on the mirrors.

  • Update of Tutorials page:
    • Update tutorial page on Powder Cell for Windows (Structure Visualisation/Manipulation and Powder Pattern Calculation by Werner Kraus and Gert Nolze) to include the latest information on PowderCell 2.3 (Le Bail and size/strain options).

  • Update of Solutions page:
2nd March 2000
  • As part of Auto-mirrored updates:
    • New bugfix/feature releases of
      • 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.

      (part of the LMGP Suite (Laboratoire des Materiaux et du Génie Physique de l'Ecole Supérieure de Physique de Grenoble) suite for Windows by Jean Laugier and Bernard Bochu)) -

      [CCP14 UK Based Mirror for LMGP Suite] including LMGP Suite tutorials page.

  • 25th February 2000 to 2nd March 2000: Due to E-mail server problems at Daresbury laboratory, some E-mails may have been dropped by the server. Problems are still being experienced with improper headers. If you sent an Email but did not receive a reply, please try again.

1st March 2000
25th February 2000
24th February 2000
19th February 2000
18th January 2000
17th February 2000
14th February 2000
8th February 2000
7th February 2000
4th February 2000
31st January 2000
29th January 2000
27th January 2000
26th January 2000
25th January 2000
24th January 2000

21st January 2000
19th January 2000

18th January 2000
13th January 2000
8th January 2000
7th January 2000
20th December 1999
  • As part of Auto-mirrored updates:
    • New release of the Celref (unit cell refinement software) (part of the LMGP Suite (Laboratoire des Materiaux et du Génie Physique de l'Ecole Supérieure de Physique de Grenoble) suite for Windows by Jean Laugier and Bernard Bochu)) -
      [CCP14 UK Based Mirror for LMGP Suite] including LMGP Suite tutorials page.

      Celref can how handle data files in excess of 22,000 datapoints, a problem with unzooming has also be fixed and slide bars have been added so it is usable in 800x600 mode (at least 1024x768 mode is preferable).

  • Updates and Additions to WinGX Tutorial Page as part of the Tutorials Page.
    • Add tutorial run-throughs of installing the latest WinGX 1.62 beta, WinDIRDIF 99 and Ortep-3 on Win95/Win98 and WinNT 4.0.

    • Update most of the tutorials to reflect changes in WinGX 1.62 beta over WinGX 1.61. Still work to do on Fourier Maps, Mapview and Photorealistically rendering which has had nice improvements in the latest v1.62.
16th December 1999
13th December 1999
10th December 1999
  • Auto-mirrored updates:

  • CCP14 Secretary back from London trip interacting with CCP14 users. One result from feedback is to implement a no-frames option for each CCP14 web page (not the mirrored material) in small print at the top and bottom of the page. This can make it easier to use for some people and some web-browsers. Plus it can make it easier to bookmark pages of internet.

    Please feel free to contact the CCP14 if you find some errors introduced in making this change or have other problems interacting with the CCP14 web area.

6th to 9th December 1999
  • CCP14 Secretary (Lachlan Cranswick) will be in London from the 6th to the 9th of December demonstrating software and OS's on various CCP14 users' computers. Thus could be a minor delay in answering E-mail based queries until the 9th/10th December.
6th December 1999
2nd December 1999

1st December 1999
  • Auto-mirrored updates:
    • Add ZEFSA II website. 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/Repository]

  • Update Problems and Solutions web page

28th November 1999
26th November 1999
25th November 1999
24th November 1999
23rd November 1999
  • As part of Tutorials page on the Crystals Single Crystal Refinement Software Suite
  • Update to the latest freely available demonstration version of Alan Hewat's Web Based ICSD (Inorganic Crystal Strucuture Database) Search.

  • Due to subtle but highly nasty nuance (that has yet to be fully diagnosed) with IRIX 6.5.x (6.5.6); gcc;, wget mirroring software; and some of the mirrored ftp and websites; the CCP14 mirrored area was in a bad way with more than 10Gig of "unwanted" files added to server. In theory (using a cc compiled wget), this should have repaired most of the damage. The most visible result would have been if you tried to use the search engine as it was a bit confused with multiple copies of files over the place. Summary: this should not be a problem(?) until the next round of software upgrades.

  • For Tuesday 23 November (today): Due to replacement of central network switch/router, access to this web-server will be disrupted. The work will commence at 8.00am and should be completed within 30 minutes but the network will remain at risk until 9.00am. As always, sorry for any inconvenience.

    • 22nd November 1999
    21st November 1999
    20th November 1999
    19th November 1999
    18th November 1999
    17th November 1999
    • As part of Tutorials page
      • Add tutorial page on GUI WinCRYSTALS 2000 Single Crystal Suite/Single Crystal Refinement Software for Windows; by D.J. Watkin, C.K. Prout, J.R. Carruthers, P.W. Betteridge, R.I. Cooper. (Chemical Crystallography Laboratory, Oxford University, UK)

    15th November 1999
    14th November 1999
    12th November 1999
    11th November 1999
    8th November 1999
    • As part of Auto-mirrored updates:
      • New release of the LMGP Suite (Laboratoire des Materiaux et du Génie Physique de l'Ecole Supérieure de Physique de Grenoble) suite for Windows by Jean Laugier and Bernard Bochu) -
        [CCP14 UK Based Mirror for LMGP Suite] including updated tutorials (OrientExpress, Celref, Equiv, Indx, Poudrix, Dispano, Wulff). New versions of the following programs.

        • Celref (unit cell refinement software - also useful for spacegroup assignment from powder data)
        • Equiv (spacegroup software)
        • Indx (spacegroup, HKLs and multiplicities software)
        • Poudrix (Calculated Powder Pattern software including Anomalous dispersion calculation for all X-ray wavelengths)
        • Dispano (Anomalous dispersion calculation software)
        • Wulff (Wull net software)

    • Update GSAS Rietveld software resource page to include page on Using the Same GSAS EXP File in DOS and UNIX

    • Auto-mirrored updates:
      • Update address to new website for CAOS (Crystal Analysis Operating System) Single Crystal Refinement Suite for UNIX and Windows95/98/NT. (Riccardo Spagna, et al.): [Original Web] [UK CCP14 Mirror]
    7th November 1999
    31st October 1999
    30th October 1999
    27th October 1999
    22nd October 1999
    • As part of Problems and Solutions

    • The CCP14 FTP based mirror at ftp://ftp.ccp14.dl.ac.uk is physically moving to a server with larger hard-disk at ftp://ftp.ccp14.ac.uk. As the old address is being aliased to the new server, you should not see any difference except (hopefully) a good increase in download speed. While there is a change-over period where both physical machines have the files stored, links to ftp.dl.ac.uk/ccp14 and gserv1.dl.ac.uk/ccp14 will most likely become non-functional a 3 to 6 months time when the change-over period ends. If you experience any broken links on the above "active" servers, please contact the CCP14 and change any links of the obsolescent ftp.dl.ac.uk/ccp14 and gserv1.dl.ac.uk/ccp14 servers to the previous addresses. Apologies for any inconvenience that may be caused by this but hardware/hard-disk limitations require the move to occur. Unfortunately, unlike the HTTP protocol, the FTP protocol does not allow the option of redirection of outdated links.
    20th October 1999
    17th October 1999

    • Update GSAS Rietveld software resource page to update information on Scott Belmonte's PATE software (PATE converts the GSAS binary profile/plot files into ASCII files suitable for scientific graphing software.) which now handles multiple histograms, multiple phases and TOF Neutron patterns.
      (Deposited at CCP14 UK Mirror)
    14th October 1999
    12th October 1999
    8th October 1999
    • Check out the latest Redhat Linux 6.1 with the intension of updating the installation tutorials which are presently based on Redhat Linux 6.0. Unfortunately, Redhat Linux 6.1 looks like a no-go area at the moment with problems in the installer doing strange things: E.g., not recognising PCMCIA based network cards; problems with network not working on the after install reboot; KDE not being installed as the default; install losing the ability to decide which startup services to enable/disable. People on some of the Linux newsgroups are beginning to notice similar things and there may be an update on the mirrors soon fixing this.

      For the Above Refer: Problems and Solutions web page and update pages on Linux Information for Crystallography on new/better links for network based install for UK based academics in Installing Linux and Win95 - Dual Boot - Homepage

    • As per the above, FreeBSD UNIX is looking good and a goer in terms of a high performance UNIX operating system for PC. Refer to updated dual boot installation run-throughs for FreeBSD 3.3 UNIX.

    • As part of Tutorials page
      • Update page on DIRDIF - Patterson methods and difference direct methods structure solution software. Is the program of first choice for solving on heavy atom problems. Fix bad links to mirror pages. Sorry about the inconvenience this may have caused.
    6th October 1999
    30th September 1999
    29th September 1999
    28th September 1999
    27th September 1999
    26th September 1999
    25th September 1999
    24th September 1999
    23rd September 1999
    • 3:15pm to 3:50pm Server downtime due to insertion of new SCSI card into the webserver. Sorry for the inconvenience. This was mainly due to getting round an incompatibility with a fast SCSI hard-disk and the DAT backup/archiving tape system not being happy when on the same SCSI cable.
    • :-: Possible downtime in the day due to insertion of new SCSI card into the webserver. Sorry for the inconvenience.
    22nd September 1999
    21st September 1999
    19th September 1999
    • As part of Auto-mirrored updates:
      • Updated version of CELREF unitcell refinement (part of the LMGP (Laboratoire des Materiaux et du Génie Physique de l'Ecole Supérieure de Physique de Grenoble) suite for Windows by Jean Laugier and Bernard Bochu) - [CCP14 UK Based Mirror for LMGP Suite] including tutorials on the LMGP suite (OrientExpress, Celref, Equiv, Indx, Poudrix, Dispano, Wulff)

        Fix to Celref when importing both Synchrotron data and XFIT peak profile files (previous version would complain about the synchrotron wavelength for the XFIT file)

    • Update GSAS resource page to update information on Scott Belmonte's PATE software (PATE takes input from the GSAS *.R01 and *.P01 (the binary reflection and binary profile pattern files) and outputs this into ASCII files suitable for scientific graphing software.)
      (Deposited at CCP14 UK Mirror)

    • As part of Auto-mirrored updates:
      • Add mirror page of Scott Belmonte's PATE C code and PC executable (takes input from the GSAS *.R01 and *.P01 (the binary reflection and binary profile pattern files) and outputs this into ASCII files suitable for scientific graphing software.)
        [Deposited at CCP14 UK Mirror]
    17th September 1999
    • Update GSAS resource page to update information on Nita Dragoe's Powder v2.0 software [CCP14 UK MIrror] that can also read HSTDMP files from Gsas to generate ASCII plot/fit Rietveld data in 3 column format (angle, Intensity observed and Intensity calculated). As can also "GSAS HIST to IGOR-PRO converter" and "P2XY GSAS Postscript to ASCII column data program".

    • As part of Auto-mirrored updates:
      • Change mirror page and scripts to mirror updated Brian Toby CMPR indexing/powder diffraction toolkit, GSAS tools and Crystallographic information: [Brian Toby Website] [CCP14 UK Mirror]

      • Update Tutorial on Brian Toby's CMPR - (Manual Powder Indexing, Peak Profiling and Powder Diffraction Toolkit) to reflect change to new Brian Toby website.
    15th September 1999
    14th September 1999
    10th September 1999
    9th September 1999
    7th September 1999
    5th September 1999
    30th August 1999
    27th August 1999
    26th August 1999
    25th August 1999
    • Thanks to user feedback, some more external broken links to software fixed. Please feel free to give an Email if you find problems with links within the CCP14 web site as they can creep in over time. This type of thing helps.

    • PM: CCP14 webserver now connected to a 100 Mbit/s network line but it looks like the SGI O2 network chip may be going dodgy. Possible offline tests next week when some test equipment and switches become avialable. However, the use of the 100 Mbit/s line means files coming off the webserver should be much faster at hitting the public internet congestion. Once the SGI O2 network chip problem is sort out, this should probably double the speed again and improve reliability.

    • AM: Due to possible local network segment problems that have been slowing the connection bandwidth to and from the web-server, there may be some intermittent downtime today for rebooting the web-server to try and isolate the cause of the problem. Unfortunately, most of these tests can only be done by rebooting the server. These should only last a few minutes each time. Sorry for the inconvenience.
    25th August 1999
    • Due to possible local network segment problems that have been slowing the connection bandwidth to and from the web-server, there may be some intermittent downtime today for rebooting the web-server to try and isolate the cause of the problem. Unfortunately, most of these tests can only be done by rebooting the server. These should only last a few minutes each time. Sorry for the inconvenience.
    24th August 1999
    22nd August 1999
    21st August 1999
    16th August 1999
    15th August 1999
    • Back from the IUCr Glasgow Congress. Main critical feedback from users was that CCP14 web-site was cluttered and difficult to traverse. First thing to do is try and improve the interface and first attempt now visible. Please consider providing feedback if you find particular areas difficult to access.
      (Adding spivvy graphics is not on the agenda as this makes the site un-useable from slow links)
    3rd August 1999
    • IUCr Glasgow Congress, 4th to 13th of August. See many of you there. Most of the software available via the CCP14 Web site will be useable at the Software Fayre
    31st July 1999
    29th July 1999
    • Update: CRYSFIRE for DOS/Windows (sequel to Crys2run) Powder Indexing System - another minor update - new documentation that catches up with the executables - please download again and re-install if you downloaded prior to July 29th 1999

    • Also, relating to those who do powder indexing with less than 20 peaks:

    • New CCP14 (Partial) Software Mirror in Canada 
      Thanks to the NRC and software authors/custodians, there is 
now a CCP14 (partial - due to space restrictions) Software
Mirror at the Steacie Institute for Molecular Sciences, Chalk River,
National Research Council Canada.  

             http://ccp14.sims.nrc.ca/nrc/

A demonstration version of the ICSD Web interface is also
available via this server:
             http://icsd.sims.nrc.ca

For those in North America (or for whom the Atlantic Link is slow
or costly to use), this may be much faster link to download software.
The sites are automatically updated after the main UK CCP14 site
does an update; so in general programs are never more than 24 hours
out of date with the software home site

Software includes:
LHPM/Rietica Rietveld, Armel Le Bail's site and software, AXES for DOS,
BGMN Rietveld, Brian Toby Site and Software, CAOS Single Crystal Suite,
CRUNCH structure solution software, CRUSH, CRYSFIRE Indexing suite,
Crystals Single Crystal Suite, Debvin Rietveld, Dirdif structure
solution software, DPLOT Scientific Graphing software. ETHZ/XRS-82 Rietveld/
DLS-76, FIT2D, Winplotr/Fullprof Rietveld, GSAS, ILL diffraction site and 
software, JANA Single Crystal Suite, Stefan Krumm Site and Software,
LAPOD Unit cell refinement, Bernhard Rupp Site and Software, 
MAUD for Java/Rietquan Rietvelds, Mario Nardelli site and software,
Nita Dragoe site and software, ORTEP site, Loius Farrugia site
and software WinGX Single Crystal Suite/Ortep-3 et al, 
ORTEX Single Crystal Suite, PATSEE Structure Solution Software,
PDPL Suite, PFE Editor Site, Platon site, PowderCell site,
Prometheus Single Crystal Software, Rietan Rietveld, Hugo
Rietveld site, MEED/Simpro/Simref Rietveld, Steffen Weber site 
and software, UNITCELL et al site, I.D. Brown Valence and GETSPEC,
VALIST, WGET, WinMprof Rietveld, XND Rietveld, X-ray for Windows
site, XtalView real space structure refinement/solution software.

----

Links to the Canadian and Australian mirror is also visible
via the CCP14 Software Mirrors page:
     http://www.ccp14.ac.uk/mirror/mirror.htm
    27th July 1999
    27th July 1999
    26th June 1999
    25th July 1999
    • Update tutorials for CRYSFIRE for DOS/Windows (sequel to Crys2run) Powder Indexing System. Tutorials should now have updated screen dumps that look better in some versions of Netscape (as users reported problems reading the screen dumps). If any more problems with the screen images, please report them and the web-browser, web-browser version, and screen resolution you are working on.
    23rd July 1999
    • Updated Webpage for DLConverter for Windows 95/NT now maintained and extensively updated by Sebastien Gontier. (Mass conversion of Energy Dispersive and angular dispersive data into XFIT, CPI and GSAS formats for high volume peak profiling and analysis)
    • New features of DL Convert (version 1.3)
      • Converts from Energy (kev) to Two-Theta (degree) with linear interpolation.
      • Converts SRS Angular Dispersive Data (beam lines 2.3 and 9.1) to Xfit, Cpi, Gsas and Xy output formats.
        • User definable columns format,
        • Normalisation to the monitor,
        • Converts and plots the monitor data.
      • Converts all data from SRS 16.4 ASCII all three detectors simultaneously.
        • Auto-detects the timer and the detector files,
        • Set the file and directory name with files informations.
      • Allows quickly a graphical view of the results.
      • Converts ORTEC MCA Binary chn Data to Xfit and Cpi formats.
    20th July 1999
    19th July 1999
    18th July 1999
    17th July 1999
    • Update the Software Fayre at the IUCr Congress, Glasgow - 4th to 13th August 1999, to include a booking by Pamela Williams to demonstrate the UNIX based "XtalView", Crystallographic software package for fitting electron density maps and solving structures by MIR and MAD. Real-space / direct-space refinement of proteins and small-molecules: 2pm to 3pm, Thursday the 5th August
    16th July 1999
    15th July 1999
    • CCP14 Webserver Downtime for Hard-disk upgrade: 11.30am to 5:30pm, 15th July 1999. Sorry for the inconvenience.
    13th July 1999
    12th July 1999
    10th July 1999
    9th July 1999
    • Auto-mirrored additions:
    • Update above information in run through and information on Beta Test version of PowderX for Windows - Powder Diffractogram analysis - background stripping, peak find, indexing using VB implementation of Treor - by Cheng Dong
    • Update the Software Fayre at the IUCr Congress, Glasgow - 4th to 13th August 1999, to include information on the David Watkin and Richard Cooper Presentation: 1:30pm to 2:30pm, Friday the 6th August on Software Presentation: Interactive Crystallography with CRYSTALS (Single Crystal Suite)
    3rd July 1999
    27th June 1999
    21st June 1999
    20th June 1999
    18th June 1999
    16th June 1999
    • ~8.35am to ~9.40am, 16th June 1999: Internet link from Daresbury Lab to the outside world was unavailable (thus you would not have been able to reach the CCP14 web server). Sorry for any inconvenience, the link should now be OK.
    15th June 1999
    14th June 1999
    • Find possible problem with Rsync 2.3.1 mirroring server for UNIX and downgrade to 2.2.1 of the server. (Rsync 2.3.1 was meant to fix some security problems on the client) This may have broken the following regional CCP14 mirror, which should now repair itself over night and during the early morning.
    • Regional CCP14 Software Site Mirror at CSIRO Minerals, Melbourne, Australia.
    • Found while in the process of setting up another CCP14 mirror located in Canada (hopefully to be announced soon).
    9th June 1999
    8th June 1999
    • Auto-mirrored additions:
      • Add the CAOS (Crystal Analysis Operating System) Single Crystal Refinement Suite for UNIX and Windows95/98/NT. Riccardo Spagna, et al. [Original Web] [UK CCP14 Mirror]
    • Update documentation and example file for J.Ian Langford's "LAPOD" Unit Cell Refinement:
      [UK CCP14 Mirror]
    7th June 1999
    1st June 1999
    31st May 1999
    • 31st May 1999: Webserver Crash, 6:16pm to 8:06pm.
      Sorry for the inconvenience. Cause is not known but all services should be working correctly now.
    27th May 1999
    25th May 1999
    21st to early morning of 24th May 1999
    • Amongst other things, waste incrediable amounts of time finding information for securing the IRIX 6.5.x portmapper against hacker probes (nfs mounts are used for some of the virtual servers on the CCP14 webserver for groups within Daresbury laboratory and some attempts have been made to compromise the server via mountd). This includes minor flame wars(?) on the newsgroup: comp.sys.sgi.admin.
      (Refer somewhere within: CCP14 Security Links and Information (157kB of links and various notes))
    21st May 1999
    20th May 1999
    • Auto-mirrored additions:
      • Add the Prometheus (anharmonic thermal refinement software) FTP site
        (U.H. Zucker, E. Perenthaler, W.F. Kuhs, R. Bachmann, and H. Schulz, (1983), J. Appl.Cryst.16, 358)
        [Original Web] [Original FTP] [UK CCP14 Mirror]

      • Update webarea for J.Ian Langford's "LAPOD" Unit Cell Refinement: include the DOS executable and "a note on the correction of powder data for instrumental peak shifts" by J. Ian Langford.
        [UK CCP14 Mirror]
    18th May 1999

    • 29th April 1999
      • Unscheduled downtime ~2.20pm to 3.10pm due to complications on hardware config of local tape backup system. As always with such things, apologies for the inconvenience.

    • 20th April 1999
      • Minor downtime expected for a few minutes sometime tonight around 9pm for webserver test. Try latest SGI/IRIX 6.5.3 cc compiler on Apache 1.3.6 webserver and see if Lame DNS bug still occurs. (take around a week to find this out). Sorry for inconvenience but not trying to keep the software up to date risks making it easier for hacker to get into the system.
    • 18th April 1999
      • Problems and Solutions web page

      • Downgrade Apache 1.3.6 for SGI IRIX 6.5x web server to the older Apache 1.3.3.
        Despite being compiled with the native SGI cc compiler, Apache 1.3.6 still seems unhappy with DNS lookups that hit Lame DNS servers. Thus still some sorting out to do.

        This seems to already be doing the trick after 10 minutes as at least one IP address that is going through a Lame DNS server is no longer hanging the child servers.

    • 12th April 1999
      • CCP14 Secretary away in Oxford until Thursday, 15th April (in case E-mail replies seem slow)

      • Problems and Solutions web page

      • The Apache 1.3.6 webserver that the CCP14 uses should now be happy, even if you are browsing via network links with Lame or Misconfigured DNS servers. It looks like the cause of the erratic Apache problem was compiling up Apache 1.3.6 using a GCC compiler inheritted from a previous version of the IRIX operating system on the SGI O2 server. Thanks for Drazen Kacar (E-mail: dave@fly.cc.fer.hr) for helping to confirm this. 
        "If I decoded this correctly, you want to say that you have gcc compiled
on old version of IRIX. This is bad. Very bad. Gcc wants to have its
own include files and some of them depend on the things you got with
the OS. In general, when you use gcc compiled on a previous version
of any OS, weird things can happen. Since everything's OK with wget
produced with a native C compiler, I suppose weirdness you've
discovered can be attributed to the improper gcc setup."

    • 11th April 1999
      • To try and isolate a nuance with hanging web-server children with the new Apache 1.3.6 web server (from people browsing from networks that have Lame DNS servers): try using an apache 1.3.6 compiled using SGI "cc" compiler and replacing the GCC compiled 1.3.6. As people will note, bit of a catch 22 now days with server upgrades; if you don't have the latest, you are at a greater risk of getting your server hacked. But if you get the latest, your also can have the latest bleeding edge bugs appear. If you experience any difficulties, please E-mail.

    • 9th April 1999
      • If suffering from minor to major information overload - you may like to consider using the "Free-Text" Search of the Crystallographic CCP14 Site which has been made a bit more simpler to use and browser friendly.
        The search engine does have a habit of working - or getting you close to a desirable webpage. Overall, still feel free to Contact the CCP14 if you still have difficulties finding desired crystallographic resources.
        Access to the search-engine is also on the main CCP14 Homepage.

      • Again(!), please feel free to inform the CCP14 of nuances/problems finding desired information with the "free-text" search engine.

    • 31st March 1999
      • People trying to connect to the CCP14 along links with "Lame" or misconfigured DNS servers may be encountering problems browsing the CCP14 site. This is being investigated though we are not sure for how long this might have been occuring. However, external "Lame DNS servers" are outside our control. Hanging connections due to "Lame DNS" might be showing up as part of a "new" feature in the Apache 1.3.6 web server and we are looking into this as well.
        • Lame DNS is supposedly when a computer that has been assigned to handle DNS requests in a particular segment of the internet fails to do so. Thus requests to resolve and IP address to a "Name" brings up errors when it hits the "Lame DNS" server. Another type of error is when an "Unspecified Response From Another Server" error occurs. In this case, it would seem a computer that is not officially the DNS server responds. Depending on who you talk to, errors such as this are all over the internet (and getting more of a problem) due to it being over-stretched and going well beyond what it was designed to handle. Various hacker "tricks" to break into computers have been associated with the above problem with internet organisation and other nuances of the internet. One recent computer that was trying to probe around the ccp14.ac.uk domain was titled:
          "to.be.as.leet.as.me.you.gotta.smoke.an.even.bigger.joint.dk"

    • 27th March 1999
      • Some Web-server downtime 4.45pm-5.00pm Saturday 27th March 1999 for upgrade from Apache 1.3.3 to Apache 1.3.6 Web-server for SGI IRIX. If you encounter any Problems, please contact the CCP14

      • Auto-mirrored/updates/fixes to following site(s):
        • Fix UNIX Cshell script that on the fly fixes to the incremental updates of the LLNL, Bernhard Rupp web site [Real | CCP14 Mirror] that stopped the CGI-BIN scripts going back to the original server. This seems to have been due to the IRIX OS upgrade causing some subtle changes in UNIX functionality. If it wasn't working before, try it now.

        • Note that the GSAS Rietveld site has moved to [ftp://ftp.lanl.gov/public/gsas/ | CCP14 Mirror] and the mirroring has been changed to reflect this.
        • Add Crystal Impact Web site which includes the Diamond (structure viewing) and Endeavour (structure solution from Powder Diffraction) software [http://www.crystalimpact.com | CCP14 Mirror]

    • 18th March 1999
      • Some Web-server downtime - 11.45am to 12.45pm Thursday 18th March 1999 for SGI Web server OS upgrade. Sorry for the inconvenience.
      • Auto-mirroring additions/updates/fixes to following site(s):
        • Add Valist for Windows bond valence software (presently part of the ILL site) [Real | CCP14 Mirror]

    29th December 1998 to 16th March 1999

    • If web updates seem more sporadic than usual:
    • 28th December 1998 - 16th March 1999
      • CCP14 Secretary is currently gatecrashing CSIRO, Division of Minerals, Melbourne, Australia as a visiting scientist to do the following:
        • Be the local XRD Stream contact and take part in AXAA99 (Australian X-ray Analytical Association) Conference - Internet Workshop, Rietveld Workshop (Feb 14th to 18th 1999)
        • Finish off an experimental regional CCP14 (partial) software mirror at CSIRO, Division of Minerals. (completed using rsync based mirroring - 6th to 11th Jan 1999)
        • Data Analysis of IUCr Commission on Powder Diffraction Quantitative Phase Analysis Round Robin
        • Telecommuting back to Daresbury Lab, UK

    • 11th January 1999
      • Regional CCP14 Software Site Mirror at CSIRO Minerals, Melbourne, Australia.
        This is an experimental, partial (due to space restrictions) mirror. Software is also accessible/browseable via the Auto-Mirrored Software Page.
        Mirrored resources at the Australian mirror includes: Armel LeBail's software/website; Brian Toby's software/web-ftp site; AXES; CRUNCH; CRUSH; Crystals; Debvin; Dirdif; ETHZ Software; Fullprof; Plotr & Winplotr; GSAS; Jana; Stefan Krumm Site and Software; Bernhard Rupp LLNL Web site and Software; Mario Nardelli Software and Code; XPowder, Convert Site; ORTEX Suite; Oak Ridge ORTEP Site mirror; WinGX, WinOrtep, WinStruplo, WinPlaton, THMA14c site; PATSEE; PFE; Ton Spek's Platon web-ftp sites; Powder Cell; Rietan Rietveld; Hugo Rietveld Website; Simref/Simpro/Meed site; Steffen Weber's Site; UNITCELL, THERMOCALC, hb-plag, ax; Valence, Getspec; WGET; XND; XtalView.

    • 24th December 1998
      • Update of Tutorials.
        • Add run through and information on Powder Cell for Windows - Structure Visualisation/Manipulation and Powder Pattern Calculation by Werner Kraus and Gert Nolze

    • 22nd December 1998
      • Web-server Downtime, 22nd December 1998, 11.30am to 4.42pm for SGI hardware and OS upgrade. Everything should be functioning again.

    • 20th December 1998
      • Update of Tutorials.
        • Add run through and information on Beta Test version of PowderX for Windows - Powder Diffractogram analysis - background stripping, peak find, indexing using VB implementation of Treor - by Cheng Dong

    • 17th December 1998

    • 6th December 1998
      • With remote System Managers willing to install Rsync, experiment with Rsync for high speed, low bandwidth auto-mirroring.
      • Thus as part of the CCP14 Auto-mirroring:
        • Update automirroring of the GNU site using Rsync (No change incremental file Update now takes 23 seconds compared minutes to hours using HTTP method): GNU Web site: [Real | CCP14 Mirror]
        • Update automirroring of the Swarm A-life Simulation Software site using Rsync (No change incremental file Update now takes 14 seconds compared minutes to hours using HTTP method): SWARM Web site: [Real | CCP14 Mirror]

    • 26th November 1998
      • Unintentioned Server Downtime: Apologies, ~4.15pm to 4.48pm - System Glitch caused some downtime on the server requiring a file-system fix. Web server should now be happy.

    • 30th October 1998
      • Auto-mirroring additions/updates/fixes to following site(s):
        • Add CSIRO Crystallography FTP Server: [Real | CCP14 Mirror]
        • Update BGMN Site with EFLECH and INDEX [Real | CCP14 Mirror] Web Site: Pointgroup and Bravais Lattices, 2D X-ray Diffraction Simulator, 3D X-ray Diffraction Simulator 
          "There was added a beta test suite called EFLECH/INDEX. Indeed,
EFLECH is much older than BGMN. EFLECH is a peak fit program
with integrated intelligent peak search/peak change. So, EFLECH may start
from an empty diagram model, it searches for all peaks automatically.
It uses the fundamental parameters peak shape model of BGMN, too.
This fundamental parameters peak shape model was developed for
and originates from EFLECH. It was only re-used in BGMN. But, in
1991/92 and before, there was no interest in a fundamental parameters peak
search and fitting. So, the program was published no more. EFLECH
supports full statistic error information about result peaks. In 1997,
I have started development of an indexing program INDEX, which should
perform its task using this error information. In the first half of 1998,
triclinic indexing became possible. Since then, INDEX is ready for
distribution/publication, as I feel. INDEX makes no use of triplets/quartets
of reflections (as other programs do). Instead of, it performs a random
search about all possible lattice constants/indexing variants. Therefore,
it needs for a minor count of reflections, only."
          [Real | CCP14 Mirror]
        • Add Jaap Vente's GSAS to Igor Pro Converter FTP Site: [Real | CCP14 Mirror]
    • 28th October 1998
      • Auto-mirroring additions/updates/fixes to following site(s):
        • Update Marc De Graef Web Site Crystallographic Teaching Tools for Mac and PC; Pointgroup and Bravais Lattices, 2D X-ray Diffraction Simulator, 3D X-ray Diffraction Simulator that internal links point to CCP14 mirror - not back to U.S. based home site. Quite useful when many of the animation and movie files illustrating point group symmetry are multiple megs.
          [Real | CCP14 Mirror]
    • 27th October 1998
      • Auto-mirroring additions/updates/fixes to following site(s):
        • Add Marc De Graef Web Site Crystallographic Teaching Tools for Mac and PC; Pointgroup and Bravais Lattices, 2D X-ray Diffraction Simulator, 3D X-ray Diffraction Simulator - [Real | CCP14 Mirror]
    • 22nd October 1998
      • Auto-mirroring additions/updates/fixes to following site(s):
        • Update Ortex Single Crystal Suite site Page Address and internal linking problems in the auto mirror - [Real | CCP14 Mirror]
      • Update on Installing Free Compilers Section as part of the Tutorials Page.
        • Fix typos such that example C code for testing the compilers actually works.
        • Try and clarify problems with setting environment variables with EGCS-1.1, importance of trailing slash and possible case sensitive (though in theory should not be case sensitive)
    • 19th October 1998
      • New Bugfix Update on the CRYS2RUN Powder Indexing System
        ITO, TREOR and DICVOL executables were somehow lacking in the October 13th 1998 distribution kit - please download again if affected. Should now be fixed and working properly. This problem would not be noticeable if you were upgrading CRYS2RUN. Thanks to Dave Brauer for pointing this out.
      • In London (Tuesday 20th to Thursday 22nd) visiting Royal Institution, Natural History Museum and Queen Mary and Westfield College, University of London. Replying to email queries will be erratic until Thursday night.
    • 15th October 1998
      • Additions and updates of tutorial page - to include Tutorials for the Ortex Single Crystal suite by Patrick McArdle :
      • Update on Installing Free Compilers Section as part of the Tutorials Page.
        • When installing on NT, adding environment variables is best done in lower case to get around possible problems when installing on NT, this has to be done explicitely for the EGCS-1.1 compiler with the last bits of the gcc_... environment variables. Thanks to Ralf W. Grosse-Kunstleve" {rwgk@laplace.csb.yale.edu} for pointing this out)
        • Word of Warning: if trying out multiple compilers on your system, only have the environment and path variables from a single Compiler enabled in your c:\autoexec.bat or environment setup. Also for DOS, Win 3.1x and Win95 make sure you have enough environment variable space with something like the following in your c:\config.sys
          • For Win95 - SHELL=C:\WINDOWS\COMMAND\COMMAND.COM C:\ /E:2048 /P
          • For DOS/Win3.1x - SHELL=C:\DOS\COMMAND.COM C:\DOS\ /E:1024 /P
      • More Problems and Solutions web page
        • Update main index page to to include references to GSAS Tools from Ralf W. Grosse-Kunstleve.
    • 12th October 1998 - pm
      • Auto-mirroring additions/updates/fixes to following site(s):
        • Add Mumit Khan's FTP Site for free out of the box Ming32 GNU based C and Fortran Compilers for Windows
          [Real | CCP14 Mirror] [Real | CCP14 Mirror] - Direct to C Compiler
        • Update reference to Mumit Khan's Web Site for free out of the box GNU based C and Fortran Compilers for Windows to point direct to the Ming32 C and Fortran Compiler information for Windows
          [Real | CCP14 Mirror] [Real | CCP14 Mirror] - Direct to C Compiler
    • 12th October 1998 - am
    • 10th October 1998
      • Auto-mirroring additions/updates/fixes to following site(s):
        • Add Davor Balzar's web site for Size/Strain including BREADTH for PC program - [Real | CCP14 Mirror]
    • 22nd September 1998 
      •             Department for Computation and Information
                       Daresbury Laboratory

                             -------
                             SEMINAR
                             -------

                     Tuesday 22nd September  1998

                        Lachlan M. D. Cranswick
                                  DL

               CCP14 - present aims and possible uses for
                       high performance computing

                      Conference Room 1 (A Building)
                                2.00 pm
    • 17th to 20th September 1998
      • Visiting Universities in Edinburgh (Herriot-Watt and University of Edinburgh)
    • 9th September 1998 - pm
      • CRYS2RUN Powder Indexing System update on a common problem why it won't run (and the fix) plus on-line manuals for Treor, Dicvol, Ito and Autox
      • Update Le Bail Method intensity extraction page to include information on the latest version of Overlap
      • Update List of Incommensurate Structure Software to include information on the latest Fullprof Rietveld.
      • Source code and information on the GETSPEC software by U.D.Altermatt and I.D.Brown now available on the CCP14 site.
        This program calculates the symmetry operators (general positions) and 
special positions for any setting of any space group based on the 
Hall space group symbol which is setting specific  (S.R.Hall (1981) 
Acta Cryst, A37, 517-525).  The input may also be given as a 
Hermann-Mauguin symbol in the setting-specific form used by the 
Inorganic Crystal Structure Database.
    • 8th September 1998
      • Auto-mirrored/updates/fixes to following site(s):
        • Add Luca Lutterotti WEB site with New Quantitative Rietveld Program - Rietquan 2.2 and Java based MAUD for Stress/Strain analysis - [Real | CCP14 Mirror]
    • 7th September 1998 - pm
    • 26th to 29th August 1998
      • Back from ECM 98 and EPDIC 98 - email and paperwork still in backlog. On the list of things to do:
        • Software repository system
        • Add more indexing programs/suites including the CRYS system from Robin Shirley
        • Tutorials, tutorials and more tutorials.
    • 11th to 26th August 1998
      • SEE YOU AT ECM and EPDIC! (11th to 27th August). In theory, CCP14 has a desk in the vendor area at both these conferences courtesy of the conference organisers.
    • 7th August 1998
      • Auto-mirrored/updates/fixes to following site(s):
        • Add Valence (DOS Menu Driven Calculator for assistance in studying bond valence and length) [Deposited at CCP14 | CCP14 Mirror]
    • 6th August 1998
      • Upstream Domain Name Server Dieout on night of 5th August 1998 - Web Server was unreachable but should be visible now.
      • Update on-line Documentation on setting up the UNIX version of Apache 1.2.6 web server with more information on how to monitor the server
      • Updated WGET auto-mirroring page with additional information on nightly logging of status of each nightly incremental update of the auto-mirror.
    • 2nd August 1998
      • Update of XFIT tutorial.
        • Real World Example: Fundamental Parameters Peak Profiling on lab Powder XRD data for Auto-Indexing and Structure Solution: Lithium Titanate
        • Update on Empirical Peak Profiling on lab Powder XRD data for Auto-Indexing and Structure Solution: Lithium Titanate
        • Major covert conspiracy to clean official CCP14 tea-room tea-cup at Daresbury Lab has come to light - upon evidence of a sparkling clean cup appearing. Possibly unique flavour enhancing mould and bacteria are now extinct and spoon makes highly tinny sound on stirring. Productivity has decreased due to lowering or CCP14 moral in consequence. :-(
    • 29th July 1998
      • Updated WGET auto-mirroring page with additional information on Efficient Web/FTP Mirroring
    • 28th July 1998
      • If things seem inactive:
        • Quick trip to Scotland (scenery around Glencoe when raining with low cloud base is fantastic - though take an umbrella)
        • Documenting web and CCP14 web methods and procedures - slowly getting there. This includes:
          • Downloading and compiling GNU software, GCC, G++, Perl, libraries and tools, etc.
          • Downloading and compiling other useful software, XDIR, XFTP, http-analyse
          • Setup and configuration of wget mirroring software (present version is viewable)
          • Setup and configuration of the Apache web-server (virtual domains, etc)
          • Setup and configuration of Isearch/Iindex search engine
          • Setup (and soon to configure) RIB software repository system
          • Setup of secure CGI-BIN area for a webserver
    • 22nd July 1998
      • Minor fix of XFIT tutorial. XFIT can display column data of non-constant steps but cannot profile peaks. For peak profiling, step integrals have to be constant.
      • Having fun reading UNIX-man like manuals tightening up web-server security so RIB (Software Repository in a Box) system repositories won't be deletable. Web server installation and setup, search engine installation and setup, RIB installation and setup will be documented and put on the web so people have option of being denied hours of fun reading manuals. Draft setting up of apache 1.2.6 web-server securities for RIB follows (check your web-server manuals to make sure this is correct - please email if flaws found in the config). (latest release of new apache 1.3.0 does not seem happy and is quite flakey on a SIG O2 running IRIX 6.3 - won't start correctly. Refer to comp.infosystems.www.servers.unix for problems people are encountering with the latest 1.3.0 apache web server)
        Refer: setting up the UNIX version of Apache 1.2.6 web server
    • 20th July 1998
      • Note: for getting Perl scripts to run with apache 1.2.6 web-server - put the following line in your /usr/local/etc/httpd/conf/mime.types file otherwise it will just send your .pl perl script to the client browser as an ASCII file. 
        application/x-httpd-cgi		pl
    • 18th July 1998
    • 16th July 1998
      • Auto-mirrored/updates/fixes to following site(s):
        • Add Farhan (Demonstration version of the Farhan Search Match, Quantative Analysis Software) [Deposited at CCP14 | CCP14 Mirror]
    • 15th July 1998
      • Auto-mirrored/updates/fixes to following site(s):
        • Add GAMATCH (A genetic algorithm-based program for indexing crystal faces - fortran code) [Real | CCP14 Mirror]
        • Add XRDA for Windows (Energy Dispersive Powder Diffraction Analysis software) [Real | CCP14 Mirror]
        • Add SImPA for Windows (Simplified Imaging Plate Analysis Software for Windows) [Real | CCP14 Mirror]
        • Add Len Barbour software for DOS/Windows (GUI over Shelx, Reciprocal Lattice Viewer (layer)) [Real | CCP14 Mirror]
    • 14th July 1998
      • Highlights for today
        • Phone call received asking if we sell "Mind Reading Software". Answer is unfortunately no. Main aim of CCP14 is to make scientific crystallography and related software freely available to academics. If financial profit was the primary and only aim of CCP14, no doubt scientific software would be dropped in favour of pushing the more lucrative "new age" program suites.
        • To try and trace down errors in the new web server setup (bad links, stuffed permissions, etc) close contact with the Apache web-server status is revealing quite a few downloads for the Sexie software from internet domains not usually known for their scientific academic interests. Though most do not seem to be going beyond reading the text file. I don't think the IUCr would approve of this software being in the hands of youngsters as it is (from memory) DIFABS like single crystal absorption software (OOPPS - wrong - that is the XABS software located on the same FTP site - apologies to all concerned). Below is typical real-time logging statistic. 
          
Srv PID Acc M CPU SS Conn Child Slot          Host           VHost                            Request
15 21004 0/3/3 _ 0.01 137 0.0 0.00 0.00    webtv.net   www.ccp14.ac.uk GET /ccp/ccp14/ftp-mirror/llnlrupp/sexie/dos/dos_install.txt
7  21119 0/3/3 _ 0.01 261 0.0 0.00 0.00      aol.com   www.ccp14.ac.uk GET /ccp/ccp14/ftp-mirror/llnlrupp/sexie/dos/dos_install.txt
          (Possible "raffle/book" on time until CCP14 gets "Net Nannied" is being considered)
    • 11th July 1998
      • Auto-mirrored/updates/fixes to following site(s):
        • Update Stefan Krumm site that local ftp files are accessible from within the html files: [Real | CCP14 Mirror]
        • Add Bob Snyder FTP site (archived as real might be disappearing soon): [Real | CCP14 Mirror]
    • 10th July 1998
      • New CCP14 Domain at www.ccp14.ac.uk running on an SGI O2 using Apache 1.2.6 hopefully stable. Redirections of old addresses hopefully enabled later in the day. There should be no broken links, please email if this is not the case.
      • Free Text Search enabled using the Isearch software.
    • 1st July 1998
      • NOTICE: Automirroring temporarily disabled to help transfer of data to new disk and initialisation of new CCP14 web server without loss of existing Daresbury based Web service and possible mayhem occuring.
      • Out of E-mail range for most of Thursday if things seem quiet. Trip to London to see the "Berbeck College".
      • Structure Solution from Powder Diffraction Data Round Robin deadline has arrived for submitting structures. Based on requests by people who downloaded data, "Student" submissions still allowed but will be weighted accordingly given the structure co-ordinates have been put on the home website See you at ECM for the summary talk!
        • 70 separate Downloads of the Diffraction Datasets
        • 4 submissions within the deadline
          • 1 submission on sample 1 (inorganic)
          • 4 submissions on sample 2 (organic pharmaceutical)
    • 24th June 1998
      • Update Webpage for DLConverter for Windows 95/NT by Matt Smith (Mass conversion of Energy Dispersive data into XFIT format for high volume peak profiling)
    • 22nd June 1998
      • WinGX tutorial on-going. IUCr CPD Newsletter for July on-going. ECM CCP14 Poster and Invited Internet Symposium Talk on-going.
    • 7th June 1998
      • Add ADATE site - Automatic Design of Algorithms Through Evolution : [Real | CCP14 Mirror]
    • 1st June 1998
      • Auto-mirrored/updates/fixes to following site(s):
        • Add Crystals Single Crystal Software Suite - Web and FTP area:
        • Update Powdercell site to include the new FTP download area : [Real | CCP14 Mirror]
        • Fix Powder Cell Web-mirror (WGET has problem on not grabbing style sheet files specified in the html header) : [Real | CCP14 Mirror]
    • 27th May 1998
      • Auto-mirrored/updates/fixes to following site(s):
        • Large amount of programming, GUI and source code resources.
        • Add Tcl/Tk Consortium web area [Real | CCP14 Mirror]
        • Add Tcl/Tk Download FTP Site - Scriptics - [Real | CCP14 Mirror]
        • Add the Expect Home Page - [Real | CCP14 Mirror]
        • Add Gnu - Main Website - [Real | CCP14 Mirror]
        • Add djgpp - DOS GNU based C/C++ environment and compilers - [Real | CCP14 Mirror]
        • Add Cygnus gnu-win32 - Windows GNU based C/C++ compilers - [Real | CCP14 Mirror]
        • Add Mumit Khan Website - Includes Cygnus GNU based Win32 C and Fortran compiler information - [Real | CCP14 Mirror]
        • Add G77 Free Fortran Compilers for PC - [Real | CCP14 Mirror]
        • Add wxWindows - free OS Portable C++ GUI Toolkits and Libraries - [Real | CCP14 Mirror]
        • Add Santis (scientific data analysis software - Windows/UNIX_ made using wxWindows - [Real | CCP14 Mirror]
        • Add Object Central - V GUI C++ Framework - free OS Portable C++ GUI Toolkits and Libraries - [Real | CCP14 Mirror]
        • Add GUI Toolkit, Framework Page - description of GUI toolkits and portability - [Real | CCP14 Mirror]
        • Add Netlib - General Source Code/Algorithms - [Real | CCP14 Mirror]
        • Add StatCodes Library - General Source Code/Algorithms - [Real | CCP14 Mirror]
        • Add Public Domain FFT Code and links - General Source Code/Algorithms - [Real | CCP14 Mirror]
        • Add Pattern Recognition Information Code and links - [Real | CCP14 Mirror]
        • Grand Challenge Data Access Project for HENP (High-Energy and Nuclear Physics) - [Real | CCP14 Mirror]
    • 25th May 1998
      • Update information on WGET - using the -D option to restrict to grabbing a domain (-nh was not working on the www.netlib.org.site).
      • Update maths and algorithms page to include J. Bergmann's calculated profiles for various Powder X-ray diffraction instrument types, including Bragg-Brentano, thin film,
    • 21st May 1998
      • CCP14 web area not reachable on night of 20th of may due to network Wierdness - Apologies for those who were inconvenienced.
    • 15th May 1998
      • Auto-mirrored/updates/fixes to following site(s):
        • Add Joseph H. Reibenspies Web and Software Area [Real | CCP14 Mirror]
        • Add Paul Boyle's Web area - LINUX, Crystal Growing, Shelx Manual and more [Real | CCP14 Mirror]
        • Add Larry Finger Web Site - Includes VRML based High Pressure Diffraction Tutorial [Real | CCP14 Mirror]
    • 3rd May 1998
      • More Problems and Solutions web page
        • Update Face indexing web-page to include links to WinGX and Platon software which can perform face indexing.
    • 28th April 1998
      • More Problems and Solutions web page
        • Update LeBail Software and Implementation (more on implementation and programs).
        • Add Pawley Method Software
      • Auto-mirrored/updates/fixes to following site(s):
        • Add ILL Diffraction Home Page.
        • Add Cambridge Crystallographic Subroutine Library (CCSL) - located at ILL, France.
    • 24th April 1998
      • More Problems and Solutions web page
        • LeBail Software and Implementation.
      • Auto-mirrored/updates/fixes to following site(s):
        • Add Crunch Software Webpage for Polyhedra modelling.
    • 20th April 1998
      • Auto-mirrored/updates/fixes to following site(s):
        • Add new World Directory of Powder Programs web page (WDPP) - PEB (Program Exchange Bank)
    • 17th April 1998
      • Auto-mirrored/updates/fixes to following site(s):
        • Dirax Single Crystal Indexing Software
        • Stefan Krumm's Web site - update to include Javascript for science courses
      • WARNING: moving to a new file-server may have temporarily corrupted some of the auto-mirror files These should be fixed up by themselves in 24 hours or so. If you find errors/ strangeness, please email us a message at ccp14@dl.ac.uk.
    • 16th April 1998
      • Screen grabs on Sir97 basic run-through are no longer so wild on the colour scheme. Using Sir97 in high colour mode can have problems.
      • Update and auto-mirror WGET - for budding auto-mirrorers and to keep this information handy.
      • Probably a good (though belated) time to start mention sites as they start getting auto-mirrored
        • Ton Spek's Platon from Bijvoet Center, Utrecht University, Holland.
        • WGET web page and FTP/Web sites of various compiled versions
        • Entire Ghostscript Postscript viewer Archive (~260 Meg)
    • 10th April 1998
      • Recompiling the WGET auto-mirroring software to handle ~ (tilder) based accounts appropriately and also try and download Sirware web-page properly (WGET does not handle the "HREF BASE=" tag - grrrr)
      • Face Indexing Absorption Correction of Crystals including face indexing algorithms/methods as a possible effective replacement for present non-rigourous empirical absorption, psi-scan based and DIFABS style approaches for absorption correction.
    • 5th to 9th April
      • Off to BCA (British Crystallographic Association) Conference in St. Andrews. In theory, CCP14 has a table in the Vendor area - see some of you there.
    • 26th March 1998
      • Start on Problems and Solutions web page
        • Measuring zero shift vs sample offset
        • GSAS - Converting DOS/UNIX raw data into VMS compatible format
    • 24th March 1998
      • Start on tricks and strategies to fit Energy Dispersive Diffraction peaks and background using XFIT
    • 18th January 1998
      • Redesigning and Preparing Web Area for CCP14 Upgrade

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