Well, when on a
roll...
A new version of
GSAS for Windows has been placed on the CCP14 web site. As you can see from the
notes below this has significant changes. The powder graphics has been improved
with a new font, a high/low resolution option and the availability of variable
scaling ranges. The other most important change is a modification of the PC-GSAS
routine and bat file which eliminates the need for setting environment variables
and perhaps rebooting your machine when GSAS is installed. Please read the
"readme.txt" file carefully when you install this version of GSAS as the
procedure is different (& simpler).
Details:
Apr. 6, 2005
1. Added option of high resolution plots to POWPLOT & RAWPLOT. In high resolution mode all
points (up to 90000) are plotted while in default low resolution mode only 5000 are plotted.
Previous versions only plotted 2400 points so there will be improvement even in low resolution.
High resolution mode is slow so it is best used for final plots before publication.
2. Added facility to POWPLOT and RAWPLOT for up to 4 differently scaled plot regions. The scaling
is given as a caption near the bottom of the plot. Only powder patterns have this scaling option;
it is not used for other 1-D plots produced in GSAS.
3. Changed the graphics font from "Normal" (very plain single stroke letters) to "Roman"
(similar to Times-Roman). Looks nicer but they aren't filled in characters.
4. A start has been made on a Z-matrix style constraint for side chains in macromolecules. A new
item has been added to the least squares menu but it does not "do" anything yet.
March 31, 2005
1. Increased the number of peaks fitted simultaneously in RAWPLOT to 50.
2. A major change in the way gsas programs are invoked from pc-gsas.exe. Both pc-gsas.bat
and pc-gsas.exe have been modified so that the environment variables needed are invoked
immediately before each gsas program is run thus eliminating the need to set them in
either the autoexec.bat file (Win95/98/ME) or in the system/user environment space (WinNT/2K/XP)
thus simplifying installation of gsas. This change also solves two problems:
a) The mysterious zero byte files (e.g. "expedt") which appeared in the user working directory
are now eliminated. These were created in error by each gsas program as it tried to determine
the "Distribution Date" for that version of gsas.
b) The "Distribution Date" for each gsas program is now correct and is the date/time that I
compiled/linked it in making up that particular version of gsas. You can check this by examining the
"properties" of any of the gsas executable programs (not pc-gsas.exe) and comparing the "Modified" date
shown by Windows with the "Distribution Date" shown in the GSAS banner when the program is run. They
should be identical. There will be differences of a few seconds between the various programs; that
reflects the exact time they were linked.
When you install this version of gsas please carefully read the "readme.txt" file as the installation
is different from earlier ones. You may wish to remove all environment variables for gsas &
PGPLOT_FONT from your computer as they are no longer needed. If you run gsas from batch files you
will need to modify them as directed in the readme.txt file.
1. Added option of high resolution plots to POWPLOT & RAWPLOT. In high resolution mode all
points (up to 90000) are plotted while in default low resolution mode only 5000 are plotted.
Previous versions only plotted 2400 points so there will be improvement even in low resolution.
High resolution mode is slow so it is best used for final plots before publication.
2. Added facility to POWPLOT and RAWPLOT for up to 4 differently scaled plot regions. The scaling
is given as a caption near the bottom of the plot. Only powder patterns have this scaling option;
it is not used for other 1-D plots produced in GSAS.
3. Changed the graphics font from "Normal" (very plain single stroke letters) to "Roman"
(similar to Times-Roman). Looks nicer but they aren't filled in characters.
4. A start has been made on a Z-matrix style constraint for side chains in macromolecules. A new
item has been added to the least squares menu but it does not "do" anything yet.
March 31, 2005
1. Increased the number of peaks fitted simultaneously in RAWPLOT to 50.
2. A major change in the way gsas programs are invoked from pc-gsas.exe. Both pc-gsas.bat
and pc-gsas.exe have been modified so that the environment variables needed are invoked
immediately before each gsas program is run thus eliminating the need to set them in
either the autoexec.bat file (Win95/98/ME) or in the system/user environment space (WinNT/2K/XP)
thus simplifying installation of gsas. This change also solves two problems:
a) The mysterious zero byte files (e.g. "expedt") which appeared in the user working directory
are now eliminated. These were created in error by each gsas program as it tried to determine
the "Distribution Date" for that version of gsas.
b) The "Distribution Date" for each gsas program is now correct and is the date/time that I
compiled/linked it in making up that particular version of gsas. You can check this by examining the
"properties" of any of the gsas executable programs (not pc-gsas.exe) and comparing the "Modified" date
shown by Windows with the "Distribution Date" shown in the GSAS banner when the program is run. They
should be identical. There will be differences of a few seconds between the various programs; that
reflects the exact time they were linked.
When you install this version of gsas please carefully read the "readme.txt" file as the installation
is different from earlier ones. You may wish to remove all environment variables for gsas &
PGPLOT_FONT from your computer as they are no longer needed. If you run gsas from batch files you
will need to modify them as directed in the readme.txt file.
Please let me know
of any problems particularly as the changes are pretty major for the
graphics.
Thanks,
Bob Von Dreele
