Hi!
I might note that part of the work in correcting problems with the TLS model in
GSAS added a the transformation of anisotropic thermal parameters to the unit
cell change program, CllChg. One should now be able to easily transform
rhombohedral cell data to the hexagonal representation or make any other similar
transformation that is desired.
Concerning Bob's point 2, it might be noted that I found when I began
development of the Macintosh version of GSAS that DOS GSAS files are 82
characters(records terminated with <CR><LF>), not 80 as noted by Bob below.
Incidentally the Macintosh version normally uses 81 character files for easy
examination with standard editor programs, records terminated with <CR>. It will
read the 80 character UNIX files and the 82 character DOS files and if a new
version is produced as in GenLes and ExpEdt, the new file has 81 characters.
If you are interested in obtaining the Macintosh version of GSAS, please contact
me at '[EMAIL PROTECTED]'.
Allen C. Larson
14 Cerrado Loop
Santa Fe, NM 87505-8248
Phone: (505)466-4792
------------------------- Bob Von Dreele wrote: ----------------------------
>
> Hi,
> There are now new versions of both the MS-DOS/Windows and Linux versions of
> GSAS. They are essentially identical. The major changes are:
> 1. The rigid body TLS model has been changed to be properly based on a
> Cartesian
> coordinate system (thanks to Allen Larson). This is only noticable in
> refinements of TLS in nonorthogonal crystal systems (hexagonal, monoclinic
> & triclinic).
> 2. GSAS is now more tolerant of raw data files, iprarm files and exp files
> that are
> not in the "proper" 80 character fixed length direct access format. This is
> not completely
> fool proof but EXPEDT (and other programs) will detect either files with
> incorrect
> length records or those transferred from unix (i.e. Linux) and convert raw
> and iparm
> files to scratch before attempting to read them; the original files are
> left unchanged.
> EXP files with incorrect record are converted; the original file is
> retained with the
> extension changed to "CRP". CNVFILE has also been modified to handle Unix
> format
> direct access files transferred to MS-DOS (Windows). Similarly convstod has
> been modified to convert MS-DOS files to unix direct access. (thanks to
> Brian Toby for putting forward the original changes for this).
>
> Enjoy,
> Bob Von Dreele
