[phenixbb] Question about refinement group definition

Schubert, Carsten [JRDUS] CSCHUBER at its.jnj.com
Tue Nov 20 18:25:12 PST 2012

Hello all,

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:

  refine {
    strategy = *individual_sites individual_sites_real_space *rigid_body \
               *individual_adp group_adp tls *occupancies group_anomalous
    sites {
      individual = None
      torsion_angles = None
      rigid_body = chain A
      rigid_body = chain B
    adp {
      individual {
        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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