What's in the LMGP Suite

• OrientExpress - "The program OrientExpress makes it possible to orient a single crystal of known unit cell dimensions from a single Laue pattern. This pattern can be registered on a flat or cylindrical detector : X Rays film, two-dimentional sensitive detector, bitmap picture. The program was succesfully applied to X rays (normal wavelength and hard X rays) and neutrons experiments, as well as to every sort (mineral, organic and protein) of crystals."

• Equiv - given a spacegroup: equivalent positions, extinctions/systematic absences, equivalent reflections are listed. Individual HKLs and atomic coordinates can be inserted to obtain this out put.

• indx - given an input of the cell, spacegroup and wavelength, this program for calculates powder diffraction line positions, HKLs, multiplicities; Single Crystal HKLs; as well as provide extinctions/systematic absence conditions.

• celref - unit cell refinement and HKL calculation; overlaying the results on the raw data (celref can import common file formats).

• chekcell - Powder Indexing helper tool for unit cell and spacegroup assignment. Links into Robin Shirley's Crysfire Powder Indexing Suite. Can either manually or automatically trawl through a list of cell for graphical assignment of spacegroups based on a best fit.

• Gretep (Grenoble Thermal Ellipsoids Plot Program) - Structure drawing and plotting software. You can: open Gretep, Shelx, Powder Cell and Lazy Pulverix files; perform Mean Plane Determination; Custom Addition and Deletion of Bonds via point and click; Point and click edit atomic positions, cell and spacegroup; Point and click enabling/disabling of symmetry operators to examine effects of spacegroup symmetry click and drag structure rotation and translation; powerful Custom atom labelling using Windows fonts - saving this information into the Gretep file to be reloaded at a later date; putting in a custom number of molecules, atoms and bonds - and saving this information into the Gretep file to be reloaded at a later date; export fully scalable Windows Meta Files for importation into other software; change atoms from isotropic to anisotropic and visa versa; relocate the centre of rotation by clicking on a selected atom; handles organic, organometallic and inorganic/ionic structures. Gretep can be passed a structure file via a command line so can be spawned by other software; read CIF files and incorporates U.D.Altermatt and I.D.Brown's Getspec spacegroup code for allowing point and click use of Hermann-Maugn, Hall and Spacegroup Numbers. Many other options exist.

• Truecell - From a given cell, this program searches more symmetric multiple cells. This can be useful where powder indexing programs favour small, low symmetry cells - where a truer cell might be a higher volume, higher symmetry cell. 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.

  January 2001: Be aware that the new LePage for Windows could be far more effecient than Truecell. It would not hurt trying both programs for looking into possible sub-cell/super-cell effects

• LePage for Windows: - windows port of LePage using the fortan code of Ton Spek and A. Meetsma: LePage determines the metrical symmetry of a given lattice including sub cell and super cell searching. It is also included in the latest bleeding edge version of Chekcell. LePage is already included in single crystal suites such as WinGX and Platon. But LePage for Windows can be useful as a stand alone program, especially for powder diffraction based problems.

• Poudrix - Powder Pattern Calculation of Synchrotron/Laboratory X-ray and Neutron Powder Diffraction Patterns including the ability to able to use either "Brenann and Cowan or Sasaki" Anomalous Dispersion data to calculate the contribution of f' and f'' - plus plot diffraction patterns in 2-theta and Q-space. Thus is it very useful for Synchrotron based simulations. It can also import and export commons file formats.

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

• SCATFAC X-ray Atomic Scattering factor display software which can display 1 to 2 elements on the screen.

• Wulff - Wulff Map generating software.

• Getspgr - converting Symmetry Operators into a Spacegroup Symbol / Spacegroup Number
  (If you wish to cut and paste in Shelx spacegroup operators use "File, Keyboard positions aquisition")

• Tstcif - Program to look for errors in CIF structure files.

Obtaining and installing the LMGP suite

It is also possible to get the LMGP Suite software running under Linux

• Refer to the examples in: Using Wine MS Windows Emulator for Linux to Run Crystallographic Windows programs under Linux

Problems Running LMGP Suite Programs

• Strange Font Size Problems.

Basic Demonstrations of OrientExpress, Equiv and Indx

• Basic Demonstration of OrientExpress to orient a single crystal of known unit cell dimensions from a single Laue pattern.

• Basic Demonstration of equiv Spacegroup software to generate extinctions/systematic absences, equivalent reflections

• Basic Demonstration of indx Spacegroup software to calculate powder diffraction line positions, HKLs and multiplicities.

Basic Demonstrations of GRETEP (Grenoble Thermal Ellipsoids Plot Program)

• Basic demonstration of GRETEP (Grenoble Thermal Ellipsoids Plot Program) Structure Viewing, Thermal Ellipsoid Plotting and analysis Software

• Custom Addition and Deletion of Bonds in GRETEP (Grenoble Thermal Ellipsoids Plot Program)

• Powerful Custom Labelling in GRETEP (Grenoble Thermal Ellipsoids Plot Program)

• Custom Atom Labelling including Symmetry Operators in GRETEP (Grenoble Thermal Ellipsoids Plot Program)

• Using GRETEP (Grenoble Thermal Ellipsoids Plot Program) to graphically perform Mean Plane Determination

• Changing the Rotation Center of the Structure in Gretep

• Playing with Symmetry Operators in Gretep

• Displaying and Printing Single, Aromatic, Double and Triple Bonds in Gretep (this Gretep feature still under development)

• Colouring of Fragments within GRETEP

• Photorealistic Rendering of structures via Povray and GRETEP

• Adding Metal - Ring bonds in Gretep and customizing bond diameter and bond colour

• Custom Bond labels / bond text-labels in GRETEP

• Displaying atoms within a sphere of enclosure around a selected atom in GRETEP

• Adding Custom Menu options into the WinGX 1.64 Single Crystal Suite (using GRETEP as an example)

Basic Demonstrations of Celref UNITCELL refinement software

• 7th September 1999 E-mail from Jean Laugier
  "Generally I should like to make some remarks about the cell parameters measurements:
  -The precision of the refinement of the cell parameters are not proportionnal to the number of peaks treated by the program. It is always better, when it is possible, to use peaks above 45�, mainly because the vertical divergence changes at this value. For a cubic structure, for example, it is better to measure only one peak at the maximum Theta angle than to use Celref with a lot of peaks, if the zero shift is weak or known!
  -In the Least Square method it is assumed that the errors are random and in an experimental diagram the errors are totally systematic! It is necessary to be suspicious about the parameters precisions given by the program.
  -The mathematical method does not work very well with cubic structures, if the starting a value is very different of the true value. it is always better to refine the zero shift in this case. (The batch version works in ILL since 20 years and nobody saw that! Probably they never refine cubic cells!).
  Perhaps it would be necessary to make a special algorithm for the cubic case..."
  • Tutorial on saving an XFIT peak result file in a Crysfire, Chekcell, etc export happy format

  • Options for intuitively matching Peaks to HKLs in Celref Unit Cell Refinement software

  • Manually defining HKLs and observed peak positions in Celref

• Basic Demonstration of celref Unit Cell Refinement software on a multiphase system

• Basic Demonstration of celref Unit Cell Refinement software on a CUBIC singlephase system

• Basic Demonstration of celref Unit Cell Refinement software on a MONOCLINIC singlephase system

• Using Celref to help Assign a Spacegroup after Powder Indexing

• It should be noted that CELREF does have quite a nice "peak find" option. Hoever, for the best quality results it is recommended you use a full peak profiling program such as XFIT for Windows or WINFIT for Windows.

Basic Demonstrations of Chekcell Graphical Powder Indexing Cell and Spacegroup Assignment helper software

• Links into Robin Shirley's Crysfire Powder Indexing Suite.
  • Tutorial on saving an XFIT peak result file in a Crysfire, Chekcell, etc export happy format

• Using Chekcell as a Guide to suggest the True Cell on a large lower FOM Hexagonal/Rhombohedral Cell

• Using Ton Spek's Lepage within Chekcell to find super-cells and better trial cell solutions

• Using the (new November 2000 beta test) Chekcell Automatic Tolerance Optmisation option in Chekcell

• Examples of assigning the cell manually, but automatic spacegroup assignment
• Basic Demonstration of chekcell Graphical Powder Indexing Cell and Spacegroup Assignment helper software: Cubic Cell
• Basic Demonstration of chekcell Graphical Powder Indexing Cell and Spacegroup Assignment helper software: Monoclinic Cell
• Basic Demonstration of chekcell Graphical Powder Indexing Cell and Spacegroup Assignment helper software: Hexagonal Cell
• Basic Demonstration of chekcell Graphical Powder Indexing Cell and Spacegroup Assignment helper software: Multiphase System with 7 unindexed peaks

• Examples of both automatically assigning the cell and spacegroup assignment
• Basic Demonstration of chekcell Graphical Powder Indexing Cell and Spacegroup Assignment helper software: Cubic Cell
• Basic Demonstration of chekcell Graphical Powder Indexing Cell and Spacegroup Assignment helper software: Monoclinic Cell
• Basic Demonstration of chekcell Graphical Powder Indexing Cell and Spacegroup Assignment helper software: Hexagonal Cell
• Basic Demonstration of chekcell Graphical Powder Indexing Cell and Spacegroup Assignment helper software: Multiphase System with 7 unindexed peaks

• Using the new January 2002 Chekcell "Density" / "Z" / "Molecular Volume" explorer

• Sorting Best Solution Results in Chekcell

• Truecell rules and logic

Basic Demonstrations of Truecell

• (included as well with Chekcell) 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 read *.SUM files generated by Robin Shirley's Crysfire Powder Indexing Suite.

• Le Page is also implemented inside the Chekcell powder indexing helper tool.

• Using Truecell on Y2O3 Crysfire results

• Using Truecell on a high FOM monoclinic trial solution

• Truecell rules and logic

Basic Demonstrations of LePage for Windows

• (included as well with Chekcell) 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.

• Le Page is also implemented inside the latest Bleeding edge version of Chekcell powder indexing helper tool.

• Basic Demonstration of LePage for Windows

Basic Demonstrations of Poudrix, Dispano, Scatfac, Wulff, Getspgr and Tstcif

• Basic Demonstration of poudrix for calculating Powder diffraction patterns (including the ability to use Anomalous Dispersion co-effecients at all wavelengths)
  • Basic Demonstration of Poudrix using the new Wgetspec subroutine

• Basic Demonstration of DISPANO Anomalous Scattering factor display software

• Basic Demonstration of WULFF : Wulff Map generating Software

• Basic Demonstration of SCATFAC X-ray Atomic Scattering factor display software

• Basic Demonstration of WGETSPEC - Windows port of U.D.Altermatt and I.D.Brown's Spacegroup Software

• No web demonstration of Getspgr (Get Spacegroup).
  If you wish to cut and paste in Shelx spacegroup operators use "File, Keyboard positions aquisition"

• No web demonstration of Tstcif.