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Tutorials and Examples

LMGP suite for Windows by Jean Laugier and Bernard Bochu

What's New with the LMGP Suite

(Laboratoire des Materiaux et du Génie Physique de l'Ecole Supérieure de Physique de Grenoble http://www.inpg.fr/LMGP/)

The CCP14 Homepage is at http://www.ccp14.ac.uk
[Tutorials page]
[Installing the LMGP Suite] | [Back to LMGP Suite Homepage] | [What's New with the LMGP Suite]
Tutorial Run-Throughs: [OrientExpress, Equiv and Indx] | [Gretep] | [Celref] | [Chekcell] | [Truecell] | [Poudrix, Dispano and Wulff]

  • 8th February 2004: New updates of Poudrix and Dispano

  • Poudrix (calculate Synchrotron/Laboratory X-ray and Neutron Powder Diffraction Patterns)

    1. The f" values derived from the brcow.an file are wrong because this file gives only one decimal. So the f""(O)=0 instead of f"(O)=0.03 has been modified.

  • Dispano ("Anomalous Scattering factor display software" which can display data (1 to 2 elements on the screen) according to "Brennan and Cowan" or Sasaki")

    1. The f" values derived from the brcow.an file are wrong because this file gives only one decimal. So the f""(O)=0 instead of f"(O)=0.03 has been modified.

  • 13th January 2004: New update of Chekcell

  • Chekcell

    1. Chekcell can now intelligently handle Crysfire and McMaille summary files that have more than 10,000 solutions.
  • 16th November 2003: New update of Poudrix

  • Poudrix (calculate Synchrotron/Laboratory X-ray and Neutron Powder Diffraction Patterns)

    1. A problem of Poudrix crashing if there were no HKLs in the specified 2-theta range has been fixed.

    2. In the multiple wavelengths menu - there is an option to quickly add lambda/2 and lambda/3.

  • 2nd November 2003: New update of Poudrix

  • Poudrix (calculate Synchrotron/Laboratory X-ray and Neutron Powder Diffraction Patterns)

    1. A problem reading PowderCell CEL files have been fixed.

  • 26th October 2003: New update of Celref

  • Celref (Unit Cell refinement software)

    1. In Celref the standard deviationon the volume is underestimated. A new version is now released that fixes this problem.
  • 17th October 2003: New update of Gretep

  • Gretep (Grenoble Thermal Ellipsoids Plot Program)

    1. In the previous version when the user clicked in the last column of the grid (isotropic thermal parameter) of the "Asymetric unit content", in order to make a correction, the first column desappeared. This has been fixed.
  • 24th September 2003: New update of Indx and Gretep

  • Indx and Gretep

    1. INDX: A canadian user (Morad Kamkar, U. Toronto) pointed some errors in Indx. During the last correction some space group extinctions were no longer taken into account for hexagonal system. This has been fixed.

  • Gretep (Grenoble Thermal Ellipsoids Plot Program)

    1. Gretep problem in reading some CIF files was fixed.
  • 10th August 2003: New update of Gretep

  • Gretep (Grenoble Thermal Ellipsoids Plot Program)

    1. Ability to load Poudrix structure files has been added.

  • 17th July 2003: New update of Poudrix

  • Poudrix (calculate Synchrotron/Laboratory X-ray and Neutron Powder Diffraction Patterns)

    1. A new problem reading CIF files have been fixed.

  • 13th July 2003: New Tstcif (CIF file checking program)

  • TstCIF: new Tstcif (CIF file checking program) to show where errors might be occuring when trying to import files into Gretep or Poudrix.

  • 7th July 2003: New updates of Poudrix and Gretep

  • Gretep (Grenoble Thermal Ellipsoids Plot Program) and Poudrix (calculate Synchrotron/Laboratory X-ray and Neutron Powder Diffraction Patterns)

    1. Some problems reading CIF files have been fixed.

  • 20th May 2003: New updates of Celref of Chekcell

  • Celref

    1. Mikhail S. Grigoriev (Institute of Physical Chemistry, Russian Ac. Sci.) in Moscow, Russia is a Chekcell user and he found that the sigma displayed for the volume after refinement, was incorrect. The problem has been found to be related to the old Celref Fortran routine.

      Celref now uses a Pascal procedure and the volume and the standard error are now displayed.

    2. Celref can often break (particularly with triclinic system) when the user tries to refine together the cell parameters and the zero shift. This is normal because these parameters are strongly correlated. Thus celref now tests the Correlation matrix in order to detect the divergence of the refinement and display a possible error message, if this occurs.

      If this error occurs, one suggestion is to do an initial refinement without the zero shift, then used these partially refined parameters in a second refinement with the zero shift.

  • Celref

    1. Chekcell also incorporate the above corrections.
  • 9th May 2003: New update of Gretep

  • Gretep (Grenoble Thermal Ellipsoids Plot Program)

    1. Gretep: I. David Brown found that a common error message appears when Gretep encounters a symmetry operation that lies outside the unit cell, for example '-x+1' or '3/2-x' in the CIF format. This has been fixed.

  • 21st April 2003: New updates of Gretep and Poudrix

  • Gretep (Grenoble Thermal Ellipsoids Plot Program) and Poudrix (calculate Synchrotron/Laboratory X-ray and Neutron Powder Diffraction Patterns)

    1. Poudrix: The capability to handle multi-wavelength broke in the previous version. This has been fixed.
    2. Gretep: The angles computed with "Coordination Distances" were wrong (but the distances were OK). This has been fixed.

  • 27th March 2003: New updates of Gretep and Poudrix

  • Gretep (Grenoble Thermal Ellipsoids Plot Program) and Poudrix (calculate Synchrotron/Laboratory X-ray and Neutron Powder Diffraction Patterns)

    1. Hermann Gies (Bochum) and Veronica Profir (Stockholm) found bugs in reading CIF files with Gretep and Poudrix. This has been fixed.
    2. There was a problem in using Povray from Gretep: If the pvengine.exe is not on the c: disk, Gretep cannot find it. This has been fixed as well.

  • 12th March 2003: New updates of OrientExpress, Celref, Chekcell, Indx and Poudrix

  • OrientExpress (Orient a single crystal of known unit cell dimensions from a single Laue pattern)

    1. When the sample crystal to be oriented has a rhomboedral cell, OrientExpress always prefers to work with the basic rhomboedral cell for the determination of the crystal orientation rather than with the triple hexagonal cell, this last description involving generally higher Miller indices.Well, often some users working about the crystal growth, have the habit to work with the hexagonal cell to describe the crystal setting and are familiar with the hexagonal indices of the most important crystal directions to be identified. And the conversion of the indices would be a pain. The new version V3.4 can calculate the rhomboedral cell parameters from the hexagonal ones in order to do a faster and more secure orientation, but allow the user to display or to use the hexagonal indices in stade of the rhomboedral ones to manage the crystal orientation.
    2. An other problem with the V3.3, when the user works with a bitmap file as input, and wants to output the image with the simulated diagram as a bmp file. If the output file is opened with Paint, no problem, the image is OK. But with some image softwres this image appears as splitted. With the V3.4, the output image file now can be either correct *.bmp or *.jpg.
    3. The WinHelp file has been updated.

  • Chekcell, Celref, Indx and Poudrix

    1. Chekcell problem was fixed for the calculation of HKLs on cells with a small alpha angle. This problem also existed in in Celref, Indx and Poudrix, and have been fixed as well.

    2. With Chekcell: Bug fixed with problem of display of the predicted peaks when the angular 2-theta range was set to a very small (negative) value.

  • 15th September 2002: New update of Poudrix

  • Poudrix (Powder Pattern Calculation of Synchrotron/Laboratory X-ray and Neutron Powder Diffraction Patterns)

    1. Adree Van der Lee met an error in Poudrix: The program can crash when the number of reflections is too big. The possible number of reflections has been increased (10000) and a possible warning added.

  • 23rd August 2002: New bugfix version of Gretep

  • Gretep
    1. Gretep showed a problem it was not changing the color of the bonds when a new color was selected - pointed out also by Steve Andruski.

    2. Gretep showed strange behaviour when trying to import some Shelx files where the filename was in upper case characters has been fixed.

    3. Problem importing CIF files has been fixed - pointed out by Dr. Steve Andruski (Albany Molecular Research, NY) when reading CIF file (Title reading and #End terminating file)
  • 24th July 2002: New update of Chekcell

  • Chekcell

    1. Serge Desgreniers (Ottawa University) found an error in Chekcell: some reflections were omited with the hexagonal P6/mmm space group. This was due to an error in the HEXA.POS file and has been fixed.
  • 3rd June 2002: New update of Celref

  • Celref

    1. After cell refinement and the EXCEL Icon is used, the selected text will now paste into EXCEL without the need to use the Data Text to Columns conversion.
  • 14th June 2002: New updates of Celref and Indx

  • Celref

    1. In the attached version, the buttons of the Selection windows have been modified in such a way that the user can select the reflections
      • Automatically
      • By mouse (3 modes)
      • By Keyboard (Add/Modif)
      • By *.lst file (Merge)
      The selected reflections can be saved into a *.lst file, deleted or restored.

  • Indx

    1. With the previous version the Miller indices limits were badly calculated for sharp cells (eg your rhomboedral cell with alpha=15.6) and some lines appeared twice. Also now with a rhomboedral cell the hexagonal cell and the hexagonal indices appear on the output list. When the input cell is hexagonal/rhomboedral the rhomboedral cell and the rhomboedral indices appear in the output list.
  • 4th June 2002: New updates of Chekcell and Celref

  • Chekcell

    1. With monoclinic cell, the negative H value often appears instead of positive value (eg -H00 instade of H00). It was not asthetically pleasing so this has been modified.

  • Celref

    1. Problem with the calculation of the Miller indices limits was bad for very sharp Rhombohedral cells (eg alpha=15.6 degrees)

    2. Ability to manually add HKLs and observed peak positions prior to unit cell refinement. This can be useful for very difficult unit cell refinements involving distorted cells and overlapping reflections.
  • 3rd June 2002: New update of Chekcell

  • Chekcell

    1. Problem with the calculation of the Miller indices limits was bad for very sharp Rhombohedral cells (eg alpha=15.6 degrees)

    2. A fix in a previous version for handling c-centred monoclinic cells and converting them to the standard setting broke the handling of Hexagonal cells. This has been fixed.

    3. Problem with an intermediate version of Chekcell that was not calculating HKLs properly for Monoclinic and Triclinic cells.

  • Add tutorial on Using Ton Spek's Lepage within Chekcell to find super-cells and better trial cell solutions
  • 9th May 2002: New update of Indx

    • Indx (HKL and multiplicity calculation)
    • The following bugs have been fixed :
      1. The Indx program displayed twice some lines for the hexagonal cell. This has been fixed and now the rhomboedral cell and the rhomboedral indices are displayed for R cells, in the output list. Likewise, for the rhomboedral cells the hexagonal cell and indices are displayed.

      2. The data were not correctly saved in the *.ind file.
  • 24th April 2002: New update of Chekcell

  • Chekcell

    1. Higher symmetry cells found by LePage may not have been corrected rounded, which caused problems in derivative functions in Chekcell. (e.g., hexagonal cell put in the summary list as x y z 90 90 119.97 instead of as x y z 90 90 120)
  • 16th April 2002: New update of Chekcell

  • Chekcell

    1. LePage was giving problems when handling large protein size cells. This has been fixed.
  • 8th April 2002: New update of Chekcell

  • Chekcell

    1. TAUP gives momoclinic cells with the unique axis c. Chekcell now detects automatically this setting and display the solutions as b axis monoclinic cells. (pointed out by Andrzej Grzechnik)

    2. When the user manually added a cell to the Crysfire list, chekcell displayed V1/V instead of V/V1! (pointed out by Eugene Cheung). This has now been fixed.
  • 26th February 2002: New updates of Celref and Chekcell

  • Celref and Chekcell

    1. Problem with handling cells with lengths greater than 100 Angstrom has been fixed

    2. Problem with generation of HKLs for Hexagonal and Rhombohedral cells has been fixed.
  • 18th February 2002: New update of Celref and Gretep

  • Celref

    1. With the slick peak find facility within celref, intensities are now listed in the output files with the 2-theta positions

  • GRETEP

    1. A minor bug with Gretep (only occurred in some circumstances) in the manual addition of custom bonds has been fixed.
  • 29th January 2002: New update of LePage for Windows

  • LePage (Windows port of Ton Spek and A. Meetsma's cell reduction, sub-cell, super-cell software)

    1. Minor problem in trying to erase non-numeric inputted characters has been fixed.

  • 24th January 2002: New update of Poudrix

  • Poudrix (Powder Pattern Calculation of Synchrotron/Laboratory X-ray and Neutron Powder Diffraction Patterns)

    1. The list of the scattering factors for each reflection and each kind of atom can be found in the detailled results. These are accessed via the "Results, Detailed results" menu after calculating a powder pattern.

  • 19th January 2002: New update of Scatfac

  • Scatfac (X-ray Atomic Scattering factor display software)

    1. Buglet due to lack of starting values for outputting scattering factor lists has been fixed and intelligent defaults added.

    2. A list of HKLs can have their scattering factors calculated providing the 2-theta values are also provided.

  • 9th January 2002: New update of Celref

  • Celref

    1. Still an error in Chekcell, found by Prof. JP Lauriat: The tetragonal cell was not correctly refined (b became different of a!!!). Apologies to those affected..

    2. Another minor error: In the selection Mode 2, if the first click is missed, the process can no longer work. Fixed.

  • 8th January 2002: New update of Celref

  • Celref

    1. Miller indices generation procedure has been changed and is now suitable for larger cells.

    2. Problems when using the list box in opening different peak list file formats has been fixed.

  • 7th January 2002: New updates of Gretep, Celref, Wgetspec and Poudrix

  • Gretep, Celref, Wgetspec and Poudrix

    1. Spacegroup Nb 194 Problem: A line corresponding to the space group Nb 194, was missing in the file named spgr2.dat and containing the list of the space groups. This has been fixed.

  • 6th January 2002: New feature update of Celref

  • Celref

    1. New feature in Celref - for cells where automatic peak to HKL assignment is problematic, Celref could not easily cope and properly index the observed reflections (e.g., rhomboedral NiO that has has a slightly deformed cubic cell). So Celref has been modified with new modes for performing peak to HKL matching, including various point and click "manual" options.

    2. Add page on Options for intuitively matching Peaks to HKLs in Celref Unit Cell Refinement software
  • 3rd January 2002: Bugfix update of Chekcell

  • Chekcell
    1. Speed of generating HKLs has been improved. Previously this would show up as a problem when handling large Cubic cells.

    2. Bug when manually inputting the HKL to peak matching tolerance has been fixed

    3. Example files given with Chekcell have been rehashed: where data allows, there is an "empir" directory for "empirical peak fitting" and "fundpar" directory for "fundamental parameters" peak fitting (i.e., using XFIT in Fundamental Parameters mode (Coelho and Cheary)). Normally "fundamental parameters" tends to result in higher FOM (Figures of Merit) for trial cells. If this clutters up your hard-disk - you can always delete the example files to make space without affecting the functionality of Crysfire.
  • 11th December 2001: New updates of OrientExpress and GRETEP

  • GRETEP
    1. Minor problem when cancelling on loading a new structure file has been fixed.

  • OrientExpress
    1. The latest version of OrientExpress is usable with an 800X600 resolution screen.

  • 27th November 2001: New update of Chekcell

  • Chekcell
    1. Problem fixed when using Truecell and selecting it to only searching some cell types.

    2. Add page on Truecell rules and logic
  • 24th November 2001: New update of Chekcell

  • Chekcell
    1. Manually inputting an Angular Tolerance for the auto-matching of peaks to HKLs will now also appear in the "Best Solution" and "Best Group" dialogue boxes.
    2. The "File, Open" menu will now allow the opening of i) diffraction data, ii) peak list and iii) summary file. (The tutorials show the above via the Quick menus ICONs - not the File, Open menu)
  • 12th November 2001: New update of Chekcell

  • Chekcell
    1. If you obtain an "The Angular tolerance is set too fine error" error when doing a "Best Solution" or "Best Group"; Chekcell will now explain what this means and how to get around it: "With the present angular tolerance, Chekcell can index a smaller number of reflections than Crysfire. Try increasing the tolerance or changing your selection criteria to avoid very low quality trial cells"
  • 8th November 2001: New update of Chekcell and Celref

  • Chekcell and Celref
    1. Eugene Cheung found an error in the Miller indices generator for Chekcell and Celref: When the cell has very sharp angles, the h, k, l limits can be false (for instance a monoclinic cell with a beta angle = 22 degrees!) This bug has been fixed.
  • 30th October 2001: New program called Getspgr

  • Getspgr
    1. New program: Getspgr - converting Symmetry Operators into a Spacegroup Symbol / Spacegroup Number
  • 24th October 2001: New version of Gretep

  • Gretep
    1. Gretep now gives a warning if you try and do a "Cut fragments" in case you are trying this on largey polymeric inorganics. This can be a hazard due to the very large numbers of atoms that will be calculated if you do this.
  • 15th October 2001: New version of Gretep

  • Gretep
    1. Gretep had a bug when displaying molecules as a separate colour. This has been fixed.
  • 13th October 2001: New version of Gretep

  • Gretep
    1. Optimisation of the way Gretep reads the symmetry operator files is still happening. The latest Gretep fixes a problem reading in Shelx symmetry operators representing P63 2 2.
  • 9th October 2001: New version of Gretep

  • Gretep
    1. There was a problem reading Shelx files. The "LATT" record in the Shelx data file was not taken into account. This has been fixed.
    2. Gretep will again read supported files via the command line (Shelx, etc). This means Gretep can be called via other software (such as WinGX, etc) Refer to: Adding Custom Menu options into the WinGX 1.64 Single Crystal Suite (using GRETEP as an example)
  • 5th October 2001: New version of Gretep

  • Gretep
    1. Latest version of Gretep with the following features can now also be used on an 800X600 resolution screen.
      • 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.
    2. Font type and sizes can now be different for "Atom labels" and "bond labels".
  • 4th October 2001: New update of Chekcell

  • Chekcell
    1. An error in Chekcell: In the "Refl. selection" tab, if you click on the grid (column 2 or 3) the program displays the Dhkl of the reflection instead of the observed theta. This has been corrected.
  • 30th September 2001: New version of Gretep

  • Gretep
    1. New menus and Icon display to hopefully make things easier
    2. New feature: Custom bond labels (either Horizontal or oblique to the bond) with the default text as the bond length
    3. New feature: "Set the Ring Middle" icon find the centre of a ring to allow the creation of a "Ring-Metal" bond
    4. New feature: Custom bond option (colour and thickness)
    5. New feature: The Mask atoms option will now allow you to mask an "area" of atoms using click and drag with the mouse.
  • 19th September 2001: New update of Chekcell

  • Chekcell
    1. Chekcell again has the percentage complete bar for the loading of Crysfire summary files; and the sorting of the Crysfire file.
    2. A user pointed out an error with *.cdt data file: The I/I20 Crysfire parameter was = 17 and Chekcell could index only 15 reflections. So the message "The angular tolerance has been set too fine" For this kind of data file the theta max. was wrong calculated (theta/2theta confusion !!!) so the reflections above 90 theta degrees were omitted! This bug has been repaired.
  • 16th September 2001: New updates of Chekcell

  • Chekcell
    1. Chekcell now has a more effecient way of checking for internal errors in the Crysfire file. Thus the percentage complete bar for the loading of Crysfire summary files has been removed on this new version as well.
  • 14th September 2001: New updates of Chekcell and Indx

  • Chekcell
  • The following features have been added :
    1. Put a percentage complete bar for the loading of Crysfire summary files. Due to extra error checking of the internals of the Crysfire summary file, this has been slowed down its loading by Chekcell.
    2. Chekcell no longer pauses on performing a "best solution" where solutions give greater than 1000 HKLs

  • Indx (HKL and multiplicity calculation)
  • The following bugs have been fixed :
    1. The h.pos file for the INDX program was wrong for the P3c1 group. This has been fixed in the updated h.pos file.
  • 12th September 2001: New updates of Celref and Chekcell

  • Celref
  • The following features have been added and problems fixed :
    1. An error exists in the file H.POS for the trigonal group P3c1 (François Bonhomme, Sandia National Labs, Albuquerque). Also some reflections not forbidden by the space group were not calculated.
    2. The theta range modification did not work when using the theta option.
    3. Dialog box added to introduce a theta offset prior to unit cell refinement.
    4. Button added to display the forbidden reflections. When the user pushes up this button a file named forbidden.txt containing the forbidden reflections is created. (this button is in the Initial Cell Parameters tab.

  • Chekcell
  • The following features have been added and problems fixed :
    1. Fixed problem that the extinctions of the hexagonal space groups were sometimes wrong
    2. Fixed error in the HEXA.POS file (group P3c1)
    3. Fixed error messages displayed when keyboarding the cell parameters if the space group selection is omitted: "List out of bonds-1" when the program tries to calculate the reflections or "Range check error" when the user tries to save the cell parameters.
    4. Fixed problem that the button for the forbidden lines display was not working.
    5. Fixed problem that the theta range modification when using the theta representation was not working.
  • 20th July 2001: New update of Celref Distribution

  • Celref
    1. Thanks to Jim Cline of NIST, Celref now includes some single wavelength NIST 640c Silicon powder diffraction data as well as data for the latest LaB6 standard. This is so people contemplating refining both cell constrants and wavelength at the same time can see what this does to cell constants from certified standards. Web tutorials will hopefully be done when time permits.
  • 18th July 2001: New version of Celref

  • Celref
    1. Celref now has improved stability during refinement and now has a warning message for those who try to refine both wavelength and cell constants at the same time.

      Be warned that the new executable for Celref is now Celref3.exe - updated from Celref2.exe. If you run Celref via an alias Icon, please update this once you install the new version.

  • 10th July 2001: New bugfix version of Poudrix

  • Poudrix
    1. Dr Victoria Money of the University of Bath, UK, pointed out that the last Poudrix version does not work. The csp.lst is missing. This csp.lst file has now been included with a newer version of Poudrix.
  • 22nd June 2001: New bugfix version of Celref

  • Celref
    1. A user (Dr. A. van der Lee, Institut Européen des Membranes, Université de Montpellier ) pointed out a problem about Celref: In one of his structures a reflection was not calculated. This is due to the new extinction prediction procedure written when Getspec was added to Celref. A correction has been implemented.
  • 21st June 2001: Minor bugfix update version OrientExpress

  • OrientExpress
    1. "Minor correction in OrientExpress"
  • 19th June 2001: New bugfix version of Celref

  • Celref
    1. The Celref unit-cell refinement software lacked a necessary file called GETDLL.DLL. This has now been included with the distribution. Thanks to Guilhem Dezanneau for pointing this out and apologies about this - Lachlan Cranswick.
  • 1st June 2001: New version of Gretep

  • Gretep
    1. The SEM style "Angstrom Bar" on the lower left corner of the structure plotting screen can now be correctly rendered using Povray.
  • 31st May 2001: New version of Gretep

  • Gretep
    1. The interface for manual input of crystal structures was improved
    2. There is now an SEM style "Angstrom Bar" on the lower left corner of the structure plotting screen.
  • 24th May 2001: New version of Gretep

  • Gretep
    1. Some problems in reading CIF were fixed.
  • 17th May 2001: New bugfix and feature versions of Celref and Chekcell

  • Celref
    1. New version of Celref in which the celref.dll file was modified in order to refine the C or A setting of the monoclinic crystals. Also there was an error found by Dr. A. van der Lee (Institut Européen des Membranes Université de Montpellier II ): when the data were not in the same directory than the program, the spgr2.dat file was not found and the program broke.

  • Chekcell
    1. The selected reflections displayed in the grid of the "Refl. selection" sheet was different from the edited list! (bug found by Dr. Eugene Cheung School of Chemistry University of Birmingham).
  • 11th May 2001: New version OrientExpress

  • OrientExpress
    1. If you enter a new cell via "Data Keyboard" - then don't put in any information but just press the OK button - OrientExpress gives an "Invalid floating point operation". This has been fixed.
  • 7th May 2001: New version of Gretep and OrientExpress

  • Gretep
    1. In the previous version, when the program found a non definite positive matrix, it stopped. Now the program gives an error message, converts the atom in spherical atom then continues.
    2. Added a button in the main windows to convert all the anisotropic atoms in isotropic ones. This function can be usefull for ill refined structures.
    3. The labels with ionic state like Fe2+ caused problem. Now the program deletes the ionisation part of the label.
    4. Some positions in CIF files like -z+1/2 were not decoded.
    5. PowderCell files were sometimes wrongly read.
    6. The C setting with monoclinic cell is now possible.
    7. On the request from David Brown, I added a new distances and angles computing mode. This function can help the user to study the coordination of a given set of atoms of the asymetric unit contents. The results can be saved under CIF file. It can be called from the main windows and graphic windows and does not depend on the options.

  • OrientExpress
    1. The use of scanner images:
      • The previous version caused some problems with JPEG format images. The new version creates a bitmap fileon the disk from the JPEG file and wortks wth it.
      • The coordinates measurement on an image: The zoom image is permanent besides the image and the user can use it to estimate the center of a spot.
      • The determination of the beam centre with a circle (back scattering case) was improved.
    2. The data modifications can be made directly on the panel "Data". This is interesting to find the good crystal-detector distance whixh is often ill known and also to show the effect of some parameters on the simulation (distance, wavelength range, space group, etc...).
    3. The indexation search: In the previous version the user could type the estimated Miller indices of two reflections. Now these indices are interpreted as indices of a form of planes {hkl, no longer like (hkl). For example, with a cubic crystal if the user believe that the first spot corresponds to a 4-fold axis and the second one to a 2-axis, he can give 001 and 110 (angle = 90) or 001 and 101 (angle=45). The program will search the good indices.
    • 28th April 2001: New version of Poudrix
    • Poudrix: Can now read in powder patterns with up to 30,000 data points (up from a previous limit of 10,000 data points)
    • 16th April 2001: New versions of Poudrix, Gretep and Chekcell
    • Poudrix: Y-scale item where users can select a) linear, b) log or c) root scale is suppressed and has to be selected via the menu. Default in a linear Y-scale.
    • Gretep: Slightly modified verson of the program in order to use c monoclinic setting and GETSPEC.
    • Chekcell: There was an error in the hexagonal system detection when doing a best solution on cells found in LePage sub-cell and super-cell searching.
    • 1st April 2001: New version of Poudrix
    • Poudrix: Now has U.D.Altermatt and I.D.Brown's Getspec incorporated within it; thus allowing input of Hall symbols or non standard spacegroup settings.

    • 27th March 2001: New bugfix version of Gretep and Chekcell
    • GRETEP: Gretep encountered some problems when reading atom labels like HO12 which means H element, O12 label. This label was interpreted by Gretep as Ho12 (Ho element)! So I was obliged to change the atomic label treatment in the program. I modified the reading of the Shelx, CIF, PowderCell and Lazy-Pulverix files. The asymetric unit grid now shows 2 columns, one for the element and one for the label.
    • GRETEP: Also the writing/reading of the *.gre file. The result id that the old *.GRE FILES ARE NO LONGER VALID !!!
    • GRETEP: the old version did not accept the monoclinic cells with the C unique axis.
    • GRETEP: For the symmetry operator labelling mode - the symmetry labels are not retained in the Gretep *.GRE file. Symmetry labels can be edited.
    • GRETEP: With the old version it was not possible to get or modify the data by keyboard.
    • GRETEP: Gretep will also save "coloured fragment" in the gretep file.

    • CHEKCELL: When indexing on less than 20 peaks; chekcell will check the Crysfire summary for results that are claiming to have indexed more peaks than are physically present.

    • 2nd March 2001: New bugfix and feature version of Gretep
    • GRETEP: Bugs fixed in symmetry labelling and reading Shelx files. New "mask fragment" feature.

    • 26th February 2001: New version of Gretep and release of Wgetspec
    • GRETEP: Addition of Povray output for Photo-realistic rendoring of structures. Colouring of different fragments when using the "fragment search" option.
    • WGETSPEC: Windows port of U.D.Altermatt and I.D.Brown's GETSPEC spacegroup software.

    • 9th February 2001: New bugfix version of Scatfac; Truecell; LePage and beta version of Chekcell
    • LEPAGE: Fixed error on LePage not accepting some forms of keyboard input
    • CHEKCELL (beta) and TRUECELL: Problem with getting the correct value of gamma for Hexagonal cells within Truecell fixed.
    • SCATFAC: No longer crashes when large fonts are used; but is preferable to use Small Windows fonts with all LMGP programs to get proper display of the menus.

    • 31st January 2001: New program: Scatfac
    • SCATFAC: X-ray Atomic Scattering factor display software

    • 22nd January 2001: New bugfix version of Celref
    • Chekcell: Had a problem reading continuous scan Philips RD files. This has been fixed.

    • 10th January 2001: Official release of LePage for Windows
    • LePage: Windows port of LePage using fortan code of Ton Spek and A. Meetsma: program to determine the metrical symmetry of a given lattice including sub cell and super cell searching. Is also inside the latest bleeding edge version of Chekcell

    • 9th January 2001: Gretep2 update - again with improved CIF export in creating CIF files (as well as read them)
    • Gretep: Gretep now have improved CIF export abilty to create CIF files (using the File, Save command).
    • Again, be wary that Gretep 2 executable is Gretep2.exe - so if you just over-write you old directory but use an old ICON, it will still be pointing to Gretep.exe (the old version)

    • 31st December 2000/1st January 2001: New update of Gretep - Gretep 2 (Grenoble Thermal Ellipsoids Plot Program)
    • Gretep: Gretep now have improved CIF export abilty to create CIF files (using the File, Save command).
    • Be wary that Gretep 2 executable is Gretep2.exe - so if you just over-write you old directory but use an old ICON, it will still be pointing to Gretep.exe (the old version)

    • 23rd December 2000: New version of Gretep - Gretep 2 (Grenoble Thermal Ellipsoids Plot Program)
    • Gretep: Gretep can now write out CIF files (using the File, Save command).
    • Be wary that Gretep 2 executable is Gretep2.exe - so if you just over-write you old directory but use an old ICON, it will still be pointing to Gretep.exe (the old version)

    • 22nd November 2000: New version of Gretep (Grenoble Thermal Ellipsoids Plot Program)
    • Gretep: Gretep can now read CIF files and incorporates U.D.Altermatt and I.D.Brown's Getspec software for allowing point and click use of Hermann-Maugn, Hall and Spacegroup Numbers. Download from the UK site as the Canadian and Australian mirrors will take around 24 hours to update.

    • 1st November 2000: New bugfix version of Gretep (Grenoble Thermal Ellipsoids Plot Program)
    • Gretep: Thanks to feedback from Tim Prior, Gretep has been fixed that it can now handle structures greater than 100 atoms.

    • 21st October 2000: New bugfix version of Gretep (Grenoble Thermal Ellipsoids Plot Program)
    • Gretep: There was a problem with the command line argument for automatically loading a starting structure file.

    • 9th October 2000: New bugfix version of Gretep (Grenoble Thermal Ellipsoids Plot Program)
    • Gretep: The calculation of distances around a central atom one atom forgot the last atom of the list (loop problem). This has been fixed.

    • 29th September 2000: New bugfix version of Chekcell
    • Chekcell: Had an array overrun when calculating HKLs for very large Cells. Now fixed.

    • 28th September 2000: Official release of Gretep and new version of INDX
    • Gretep (Grenoble Thermal Ellipsoids Plot Program) has its official relase.
    • INDX: new version that will now calculate HKLs, d's and 2-thetas for both powder and single crystal applications.

    • 24th September 2000: New feature versions of Celref, Chekcell and Orient Express
    • Celref an Chekcell: Now outputs result file of observed and calculated 2-theta positions to 4 decimal places.
    • Orient Express: Confusion with having a BMP file open option on the main File menu has been fixed. Check the Orient Express tutorial on how to interact with the program.

    • 23rd September 2000: New bugfix and feature versions of Celref and Orient Express
    • Celref: Could not deselect the refine cell option so the wavelength could be refined. Now fixed.
    • Orient Express: Hardcopy output of printed images is now improved. Check the Orient Express tutorial on how to interact with the program.
    • 23rd August 2000: New bugfix versions of Poudrix
    • Poudrix: Had a problem reading Powder Cell files generated by the ICSD web database. Now fixed.

    • 20th August 2000: New bugfix versions of Chekcell and Celref
    • Chekcell and Celref: There was a problem with the unit-cell refinement of tetragonal cells where the "b" axis was not fixed to equal "a". This has now been fixed.

    • 1st August 2000: New bugfix Chekcell
    • Chekcell: The Change button of the "Current values" dialog box did not work properly. This has now been fixed.

    • 26th May 2000: New Truecell Software - including Truecell function inside Chekcell
    • Truecell: From a given cell, Truecell searches for more symmetric, higher symmetry cells that could be a "better" solution to powder indexing data. This can be useful where powder indexing programs favour small, low symmetry cells; and a higher volume, higher symmetry cell could be a better solution. Truecell can also read *.SUM files generated by Robin Shirley's Crysfire Powder Indexing Suite and also output if any of the found higher symmetry cells match other solutions in the *.SUM file.
    • Chekcell: A version of Truecell is incorporated inside Chekcell and is accessible in the "Cell Parameters" windows.

    • 18th May 2000 bugfix and feature release of Chekcell.
    • Feature: Major speed increase in using the "Best Solution"
    • Bugfix: Problem with Hexagonal/Rhombohedral cells and spacegroups in suggesting them as the correct solution has now been fixed. For example, chekcell can now suggest "true" Hexagonal/Rhombohedral cells over high FOM "monoclinic" cells as given by the associated following tutorial.
    • Bugfix: Array overflow problems. (some of these still may be evident with systems heavily overloaded with other programs running. Please report the circumstances if this occurs)
    • 5th May 2000 bugfix release of Chekcell.
    • Bugfix: The "Abort" button in the "Best Solution" option occassionally did not work as required. This has been fixed.

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