As a first attempt at model-model alignment, I offer
align {modelFrom} {modelTo}
align {modelFrom} {modelTo} {atoms}
align {modelFrom} {modelTo} {atomsFrom} {atomsTo}
This new command will rotate and translate {modelFrom} to align with
{modelTo}.
If {atoms} is included, the specified atoms (which must be present in
modelFrom and modelTo)
are used for alignment, but still all atoms of modelFrom are moved.
If {atomsFrom} and {atomsTo} are included, then only atoms in those sets are
used
for the correlation, and still all of {modelFrom} is moved.
Caveates:
-- PDB/mmCIF files only.
-- VERY preliminary -- expect the unexpected.
Bob
--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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