Jan. 21, 1997
Still more bug fixes and a few more improvements.
1. The WinNT/Win3.1/DOS shell had some mistakes; these were fixed. The color
menu was also fixed.
2. VRSTPLOT had some display errors so that polyhedra were illuminated from the
back in some cases and thus appeared black. This has been fixed. Also the color
rendering has been adjusted to give a more realistic appearance. The bond &
polyhedra vertex search routines have been improved. The center of rotation in
"spin" mode is now the center of the unit cell; earlier it was sometimes
outside the drawing which made manipulation difficult.
3. The number of atoms per phase everywhere in PC-GSAS is now 500.
4. A minor bug in CNVFILE that added a duplicate of the last line into the
output file has been fixed.
5. After careful checking of the license for VRweb, I have placed a copy of the
setup file in the [.DOS] directory. This is a beta test version 1.05b of the
Win95/WinNT version of this software. There are special requirements for
installation in WinNT. For more information on VRweb look at
http://www.iicm.edu/vrweb.
6. There is a new soft constraint option; one can "constrain" unit cell
"chemical" sums. This includes composition, charge balance, etc. Each
constraint requires a value for the sum over the unit cell, an esd and
the set of terms that contributes to the sum. The terms are selected by
atom sequence no. and phase so constraints can be constructed for
multiphase mixtures. Each term also has a "factor" so one can multiply
the site fraction by valence, etc. I have not tested this very extensively,
just enough to know it works. Please, give me feedback on your applications
of this feature.
Hopefully, this will be the last release of PC-GSAS for at least a few days!
Bob Von Dreele