January 28, 1998
There are now three new versions of GSAS. These are for Microsoft operating
systems
on the PC, for Silicon Graphics Irix 6.2, and for Red Hat Linux version 4.2
on
Intel 386 or better machines. All three are virtually identical in every
respect
and all use the PGPLOT graphics package for on screen graphics. The hard
copy graphics
support for all three is also identical using routines developed for GSAS.
Some specific remarks:
1) All three versions use the full path name internally for the experiment
name.
2) A new peak shape function (#4) has been defined for CW x-ray, CW neutron
and neutron
TOF data. It is based on a new expression for "microstrain" broadening
first presented
by Peter Stephens (SUNY StonyBrook) at EPDIC-5 in Parma, Italy.
3) The old distribution kits for SGI are still on the anonymous ftp server
(mist.lansce.lanl.gov), but they may not remain there very long. For both
SGI and Linux
the new kits are GSASKIT.TARGZ and the installation instructions are
README.SGI and
README.LINUX.
Dec. 23, 1997
This distribution of the PC version of GSAS represents a major modification
of the system.
The screen graphics in PC-GSAS is now driven with the PGPLOT subroutine
library; the hard
copy graphics remains driven by routines developed especially for GSAS.
This modification
is the major change that has been needed to facilitate a re-porting of GSAS
back to other
operating systems (namely unix based). There have also been a number of
enhancements and
bug fixes applied to this version. I hope to release a Linux version that
matches this one
immediately after the Holidays. This PC version has a number of internal
changes to make it
and the Linux version have identical code as far as is possible. The bug
fixes &
enhancements are:
1. A major mathematical error in GEOMETRY was fixed. This was the
inadvertant use of the
transpose of the crystal-to-orthogonal transformation matrix to generate
Cartesian atomic
coordinates in preparation for all subsequent calculations in GEOMETRY.
2. Rigid bodies can now contain up to 100 atoms.
3. The graphics interface for the PC offers two options. "A" is for VGA
640x400 resolution
and "B" is for SVGA 800x600 resolution. The "A" option supports the mouse
for moving the
cursor; the "B" option only supports the "arrow" keys for moving the
cursor. There are other
differences in how the hardware handles these two options. For example,
graphics created in
option "A" can be made into a window with ALT-Enter, option "B" gives an
error.
Enjoy!
Bob Von Dreele