June 7, 1996
More bug fixes, especially to some of the new things
added last time. Again only PC-GSAS
has been updated. The major fixes are:
1. The new CW profile function (Finger, Cox & Jephcoat)
has been fixed and extensively
tested. It works extremely well without much of a time
penalty on highly asymmetric
powder lines. One test fit peaks as low as 3.5deg
2-theta (thanks to Robert Dinnebier
for the test data).
2. There have been major revisions to the sample
orientation angles for the spherical
harmonics texture analysis. One result is that one
should choose chi=90 for all of the
usual data collection cases if you intend on using this
model for preferred orientation.
This is now the default for new data sets of all kinds.
3. The bug in DISAGL which rejected Fourier peaks as
being "too close" has been fixed.
4. Some of the onscreen lists have been made more
friendly when there are many histograms
in the experiment.
5. The graphics backgrounds are now "brightwhite".
6. There is a new Windows "shell" routine for PC-GSAS
that runs in Windows95. It can be
controlled with the mouse and features pulldown menus,
etc. Look for it in gsas\exe.
7. The GSAS routine FITSPEC has been added to PC-GSAS.
8. The general microstrain model ('Lij') has been
extended to profile functions #2 & #3
for x-ray and neutron CW data. Some tests have been done
for special cases and it seems to
be effective.
9. The manual is now available as a downloadable image
(manual.pdf) which can be opened
by Acrobat Reader 2.1 (available from
http://www.adobe.com/acrobat). The manual is
searchable and can be kept "on line" on your machine.
The file is 1.4Mb long, so plan
accordingly.
10. The bug which caused DISAGL to bomb with a lot of
distances around one atom has been
fixed. There is a limit in DISAGL in which it only
calculates angles between the first
25 atoms found around a given atom. DISAGL now warns of
this and flags bonds not included
in the angle calculations.
11. REFLIST now has an option for ASCII output of
reflections for a single phase suitable
for both MULTAN and SIRPOW. SIRPOW will read the file
directly; check the file format for
fields needed for MULTAN.
Please keep the bug notes & ideas for new features
coming; it really helps.
Bob Von Dreele