New updates of Gretep and OrientExpress for Windows by Jean Laugier and Bernard Bochu

L. Cranswick lzc at dl.ac.uk
Tue May 8 00:32:04 EST 2001


As part of the LMGP suite of programs for Windows by 
Jean Laugier and Bernard Bochu, there are now updated 
versions of the programs:

  Gretep (Grenoble Thermal Ellipsoids Plot Program)
      (crystal structure plotting software) 

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, a new distances and angles 
   computing mode as added. 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. 

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  OrientExpress (Laue Crystal Alignment)

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. 

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Information and tutorials are viewable via:

  http://www.ccp14.ac.uk/tutorial/lmgp/

The software can be directly downloaded from:

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

Canada:
  http://ccp14.sims.nrc.ca/ccp/web-mirrors/lmgp-laugier-bochu/

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Lachlan.



-- 
Lachlan M. D. Cranswick
Geochemistry - Lamont-Doherty Earth Observatory, Columbia University 
PO Box 1000, 61 Route 9W Palisades, New York 10964-1000 USA
Tel:  (845) 365-8662   Fax:  (845) 365-8155 
E-mail: lachlan at ldeo.columbia.edu  WWW: http://www.ldeo.columbia.edu
       CCP14 Xtal Software Website: http://www.ccp14.ac.uk





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