Graham,
The next release of the Xsight package (expected later this year
as part of the next InsightII release) provides additional interface
features to glrf 3.3 and tf 2.5 that allows a set of translation
function
searches to be conducted from a rotation function peak list.
The tf script should contain the lines
func rfpeak
func rffile /net/iris41/usr/people/jb/MRtest/peak_file.dat
below the 'coord' commands in the script. Otherwise
the tf script is no different from the standard tf
script written by Xsight except for a deletion of the line
like.
coord rotation 11.25 44.80 244.69 Euler
The file called peak_file.dat contains the rotation function peak
list and should look something like
sangle euler
polar xyk
euler zyz
ortho axabz
stop
188.44 67.20 250.31
11.25 44.80 244.69
30.94 53.20 241.87
143.44 39.20 151.87
306.56 81.20 241.87
where the first few lines ensure that angle systems etc
are properly defined and the 5 lines of numbers are
5 rotation function peaks that are to be used for
translation functions.
Of course the set-up of this file is automatic when
working through the interface and you also gain analysis
tools for visualizing an tabulating results of the rotation
and translation functions.
Hope this gives you enough to figure it out.
John Badger
Manager, X-ray Product Development
Molecular Simulations Inc.
-disclaimer-
unless stated otherwise, everything in the above message is personal opinion
and nothing in it is an official statement of molecular simulations inc.
