[phenixbb] Error from f_model_all_scales.py

[John Bruning]

Hi (Pavel),

I have a dataset (P31) which I am processing with the pairwise combinations
of reindexing operators (4 incl. no reindexing therefore h,k,l) and twin
laws (4 incl. no twinning as h,k,l). While some of these combinations are
fine during refinement (Vers 1.11.1), for some combinations I get the
following error, which ultimately kills the refinement. Thanks in advance
and apologies if I am missing something stupid.

Incidentally, a different dataset seems to tolerate all combinations.

*approx_equal eps: 1e-05*

*approx_equal multiplier: 10000000000.0*

*0.512707954357 approx_equal ERROR*

*0.514972857238 approx_equal ERROR*


Traceback (most recent call last):

  File "/Applications/phenix-1.11.1-2575/build/../modules/phenix/
phenix/command_line/refine.py", line 11, in <module>

    command_line.run(command_name="phenix.refine", args=sys.argv[1:])

  File "/Applications/phenix-1.11.1-2575/modules/phenix/phenix/refinement/command_line.py",
line 154, in run

    call_back_handler=call_back_handler)

  File "/Applications/phenix-1.11.1-2575/modules/phenix/phenix/refinement/driver.py",
line 1529, in run

    call_back_handler       = call_back_handler).result

  File "/Applications/phenix-1.11.1-2575/modules/phenix/phenix/refinement/strategies.py",
line 121, in __init__

    log = log)

  File "/Applications/phenix-1.11.1-2575/modules/phenix/phenix/refinement/fmodels.py",
line 159, in run

    fmodel.update_solvent_and_scale(initialise=True)

  File "/Applications/phenix-1.11.1-2575/modules/cctbx_project/
mmtbx/twinning/twin_f_model.py", line 797, in update_solvent_and_scale

    params=params, log=log, apply_back_trace=apply_back_trace)

  File "/Applications/phenix-1.11.1-2575/modules/cctbx_project/mmtbx/f_model/f_model.py",
line 1457, in update_all_scales

    params = params, log = log, refine_hd_scattering=refine_hd_scattering)

  File "/Applications/phenix-1.11.1-2575/modules/cctbx_project/
mmtbx/bulk_solvent/f_model_all_scales.py", line 38, in __init__

    refine_hd_scattering = refine_hd_scattering, log = log)

  File "/Applications/phenix-1.11.1-2575/modules/cctbx_project/
mmtbx/bulk_solvent/f_model_all_scales.py", line 61, in compute

    refine_hd_scattering = refine_hd_scattering)

  File "/Applications/phenix-1.11.1-2575/modules/cctbx_project/
mmtbx/bulk_solvent/f_model_all_scales.py", line 329, in
update_solvent_and_scale_twin

*    assert approx_equal(self.r_all(), o_kbu_sol.r(), 1.e-5)*

*AssertionError*
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