LMGP Crystallography suite for Windows - Crystallography and Powder Diffraction Software

Lachlan Cranswick l.cranswick at dl.ac.uk
Thu Sep 9 13:35:29 EST 1999




The LMGP Crystallography software suite for Windows 
by Jean Laugier and Bernard Bochu can now be downloaded
off the internet and tutorial run throughs can be browsed
before download.
(Laboratoire des Materiaux et du Génie Physique de l'Ecole 
Supérieure de Physique de Grenoble http://www.inpg.fr/LMGP/)

The software is fully controlled via GUIs (Graphical User
Interfaces).  The tutorial runthroughs on how the software 
works can be viewed via:
   
   http://www.ccp14.ac.uk/tutorial/lmgp/

And the software suite downloaded as ZIP files from:

   http://www.ccp14.ac.uk/ccp/web-mirrors/lmgp-laugier-bochu/

The LMGP suite at present consists of the following programs:
  
  OrientExpress LAUE software for Windows for orienting crystals. 
    (described in previous post)

  equiv  - GUI Spacegroup software to generate extinctions/systematic 
           absences, equivalent reflections.

   indx  - GIU Spacegroup software to calculate powder diffraction 
           line positions, HKLs and multiplicities.

 DISPANO - Anomalous Scattering factor display software (used inside Poudrix)
      but this is free standing software.  Via a GUI, using either 
      Brenann and Cowan or Sasaki data, presenting a graphical plot of
      f' and f'' allowing the user to enter a specific wavelength or Energy
      and outputting the resulting f' and f''.

  WULFF -  Wulff Map generating Software.  Generate a desired Map then 
      output it to a hardcopy printer.  The user can specify different 
      sizes for output.
  
  Celref - Graphical Powder Diffraction UNITCELL refinement software 
      that can import a variety of raw data formats (CPI, RIET7, 
      Siemens/Bruker, Philips).  While Celref does have a peak find
      facility, it is best to use the ability to import output from 
      various peak profiling programs such as Bruker software, XFIT 
      and Winfit.  Two features not normally found in UNITCELL refinement 
      software is the ability to generate lines from a given Cell and 
      SPACEGROUP, plus the ability to AUTOMATICALLY ASSIGN PEAKS to HKLs.  
      All this done at the click of a button and can make it very useful 
      for multiphase systems.
            
      A multiphase example tutorial using Celref Unit Cell refinement is at:
            http://www.ccp14.ac.uk/tutorial/lmgp/celref.htm
 
      Zero offset (as either a constant shift or sample excentricy) can be
      refined as well as wavelength.

      The ability to output files for spacegroups at the click of a button
      also allows the possibility of using Celref to assign spacegroups to 
      powder data you have indexed.  

 poudrix - Calculation of Powder diffraction patterns (including the 
      ability to "accurately" use Anomalous Dispersion co-effecients at all 
      wavelengths by either the Brenann and Cowan or Sasaki data; as well 
      as modelling the polarisation of the X-ray beam - thus making it 
      very applicable to Synchrotron (and laboratory) based powder 
      diffraction problems).  Poudrix can import, PowderCell, Shelx and 
      LazyPulvarix structure files Poudrix can also import raw diffraction 
      (or previously calculated data) from Philips, Siemens/Bruker, RIET7 
      and CPI format.  It can quickly model parasitic lines (K beta, 
      Tungsten from the Tube) from tube sources, allowing the user to set 
      the level of impurity of the lines.

-----------------------
Lachlan M. D. Cranswick

Collaborative Computational Project No 14 (CCP14)
    for Single Crystal and Powder Diffraction
Daresbury Laboratory, Warrington, WA4 4AD U.K
Tel: +44-1925-603703  Fax: +44-1925-603124
E-mail: l.cranswick at dl.ac.uk  Ext: 3703  Room C14
                           http://www.ccp14.ac.uk







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