Hi everyone,
I have placed new versions of the GSAS distribution kits for both MS-DOS
and Linux on the ftp distribution site. Here are the last two sets of
entries in the gsasnews.txt file so you can see what has been changed.
GSAS News.......
July 3, 2000
Some more changes:
1. The residuals listed for Rietveld refinements have been changed. The
listings for "All"
have been replaced by ones for "-Bknd". This is to give an indication of
the quality of
the fit to the Bragg contribution to the powder pattern. The new Rwp and Rp
residuals are
defined as follows:
Rp = sum{abs(Yo-Yc)*abs(Yo-Yb)/Yo}/sum{abs(Yo-Yb)}
Rpw = sqrt[sum{w*[(Yo-Yc)*(Yo-Yb)/Yo]^2}/sum{w[Yo-Yb]^2}]
2. The output file from RAWPLOT from fitting of reflecton positions has two
additional
formats appended to the end. These are 1) fitted positions suitable for
reinput to
RAWPLOT and 2) fitted d-spacings suitable for input to CRYSFIRE (R.
Shirley's indexing
package)
3. The choice of screen graphics now includes a "Z" option for no onscreen
graphics.
A choice of hardcopy device is immediately made and every plot made is
assumed to be
"saved" as hardcopy. This change was made to facilitate use of GSAS
graphics routines
in batch mode.
Both the Windows and Linux versions of GSAS have been updated with these
changes.
June 9, 2000
A few more changes:
1. The convergence criterion in GENLES has been changed to allow
modification of
the lower limit for the sum(shift/esd)**2. In least squares controls
editing there
is now the "V" option for changing this limit.
2. The presentation of the axes for POWPLOT, etc. has been improved.
All the best,
Bob Von Dreele
