Hi,

this is known problem and it will be fixed ASAP; sorry for this.
This presumably happens because an atom selected to be refined as individual anisotropic is included into a TLS group.
I will let you know once the fixed version of CCI Apps is available.

Pavel.



Jianghai Zhu wrote:
Hi,

I was using phenix.refine from the latest cci apps bundle to do tls+individual_sites+individual_adp refinement.  The program crashed with the following error message.

             ----------Target weights (before refinement)----------           

Traceback (most recent call last):
  File "/nfs/home/jzhu/cci_apps_sources/phenix/phenix/command_line/refine.py", line 5, in <module>
    command_line.run(command_name="phenix.refine", args=sys.argv[1:])
  File "/nfs/home/jzhu/cci_apps_sources/phenix/phenix/refinement/command_line.py", line 75, in run
    call_back_after_monitor_collect=call_back_after_monitor_collect)
  File "/nfs/home/jzhu/cci_apps_sources/phenix/phenix/refinement/driver.py", line 1108, in run
    log                     = log)
  File "/nfs/home/jzhu/cci_apps_sources/phenix/phenix/refinement/strategies.py", line 245, in refinement_machine
    log                           = log)
  File "/nfs/home/jzhu/cci_apps_sources/phenix/phenix/refinement/weight_xray_chem.py", line 222, in __init__
    compute_gradients = True)
  File "/nfs/home/jzhu/cci_apps_sources/mmtbx/mmtbx/restraints.py", line 144, in energies_adp_aniso
    xray_structure = xray_structure,
  File "/nfs/home/jzhu/cci_apps_sources/cctbx/cctbx/adp_restraints/__init__.py", line 109, in __init__
    self.check_flags(fl_i)
  File "/nfs/home/jzhu/cci_apps_sources/cctbx/cctbx/adp_restraints/__init__.py", line 177, in check_flags
    assert not fl.use_u_aniso()
AssertionError

Anyone has any idea what is happening?  Thanks.

Jianghai

+++++++++++++++++++++++++++++++
Jianghai Zhu, Ph.D
CBR Institute for Biomedical Research
Department of Pathology
Harvard Medical School
200 Longwood Ave., Boston, MA 02115
Ph: 617-278-3211
Fx: 618-278-3232
+++++++++++++++++++++++++++++++


 


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