[phenixbb] Question about refinement group definition
Schubert, Carsten [JRDUS]
CSCHUBER at its.jnj.com
Tue Nov 20 18:25:12 PST 2012
I have a question about the parameter definition for refinement groups (hope I picked the right term here). How does the definition and handling of refinement groups vary from the "refine.sites.rigid_body" scope to the "refine.adp.anisotropic" scope? For instance:
strategy = *individual_sites individual_sites_real_space *rigid_body \
*individual_adp group_adp tls *occupancies group_anomalous
individual = None
torsion_angles = None
rigid_body = chain A
rigid_body = chain B
isotropic = None
anisotropic = chain A
anisotropic = chain B
would refine chains A and B as separate rigid groups, whereas only chain B would be refined anisotropically.
Is this an intended behavior?
BTW "anisotropic = chain A or chain B" refines both chains as expected.
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