glrf and tf scripts

Dr. John Badger jb at
Thu Mar 6 20:16:48 EST 1997


 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
 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

 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
 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.
 unless stated otherwise, everything in the above message is personal opinion
 and nothing in it is an official statement of molecular simulations inc.

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