Hello Hélène-- > I a wondering if there is a script in xplor-nih which transforms the > calculated structures with dipolar couplings into their alignment frame > (or any frame if its Euler angles are known).. >
Given Euler angles, you can generate a rotation matrix using e.g.
from pcsTools import ZYZRot
mat=ZYZRot(alpha,beta,gamma)
and then rotate your molecule using the opposite rotation
from atomSelAction import Rotate
AtomSel("not PSEUDO").apply(Rotate(transpose(mat)))
protocol.writePDB('rotated.pdb')
hope it works...
best regards--
Charles
-- Charles Schwieters email: [email protected] www: http://schwieters.org/cds phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt
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