Re: Transformations

Brian H. Toby ( (no email) )
Tue, 18 Nov 1997 09:30:07 -0500

I know that this will not be accessible to many people, but I use the
Solids_Builder/Adjustment module of InsightII (Molecular Simulations, Inc.) to
perform crystallographic transformations. I am told that some of this code has
been added to the latest Cerius release (v3.5), but I have not yet looked.

If your interest is in lattice transformations, I recommend looking at the
NIST*Lattice program (contact: vicky.karen@NIST.GOV). It is a very powerful
code for looking for missed high symmetry cells and comparing two cells for a
common basis. It does not use atomic positions at all, but does produce
transformation matrices. The program was written some time back and requires
"computer card" style input, but should run with any Fortran compiler on nearly
any machine.

Brian

-- ********************************************************************Brian H. Toby, Ph.D.                    Leader, Crystallography TeamBrian.Toby@NIST.gov             Center for Neutron Research E151/235voice: 301-975-4297     National Institute of Standards & TechnologyFAX: 301-921-9847                             Gaithersburg, MD 20899********************************************************************