LMGP Crystallography suite for Windows - Crystallography and Powder Diffraction Software
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
(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:
And the software suite downloaded as ZIP files from:
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:
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
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