[phenixbb] Is the twin refine conflict with order_solvent refine

[shi jiahai]

Hi, Dear all,

I am refine a twin dataset with phenix 1.4-3 and CCI (2008_02_08_1610) on a
CenOS 5.2 workstation.

When I run refine with twin law or order_solvent alone, the refinement is
good. Everything goes smoothly. However if I enable refinement on both twin
law and order_solvent, the error comes during the order_solvent refinement
as below.

Start model:
  number           = 55
  b_iso_min        = 5.52    (limit = 1.00)
  b_iso_max        = 60.32   (limit = 60.00)
  b_iso_mean       = 24.19
  anisotropy_min   = 1.00    (limit = 0.10)
  occupancy_min    = 1.00    (limit = 0.10)
  occupancy_max    = 1.00    (limit = 1.20)
  dist_sol_mol_min = 2.13    (limit = 1.80)
  dist_sol_mol_max = 4.38    (limit = 6.00)
Traceback (most recent call last):
  File
"/Application/CCI/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
"/Application/CCI/cci_apps_sources/phenix/phenix/refinement/command_line.py",
line 80, in run
    call_back_after_monitor_collect=call_back_after_monitor_collect)
  File
"/Application/CCI/cci_apps_sources/phenix/phenix/refinement/driver.py", line
1162, in run
    call_back_after_monitor_collect = call_back_after_monitor_collect)
  File
"/Application/CCI/cci_apps_sources/phenix/phenix/refinement/strategies.py",
line 350, in refinement_machine
    log               = log)
  File
"/Application/CCI/cci_apps_sources/mmtbx/mmtbx/solvent/ordered_solvent.py",
line 132, in __init__
    map_cutoff = self.params.primary_map_cutoff).peaks_mapped()
  File
"/Application/CCI/cci_apps_sources/mmtbx/mmtbx/solvent/ordered_solvent.py",
line 324, in find_peaks
    log        = self.log)
  File "/Application/CCI/cci_apps_sources/mmtbx/mmtbx/find_peaks.py", line
65, in __init__
    symmetry_flags    = maptbx.use_space_group_symmetry)
  File
"/Application/CCI/cci_apps_sources/mmtbx/mmtbx/twinning/twin_f_model.py",
line 2238, in electron_density_map
    w2                = w2).fft_map(
  File
"/Application/CCI/cci_apps_sources/mmtbx/mmtbx/twinning/twin_f_model.py",
line 2126, in map_coefficients
    "m_gradient"
AssertionError


Can anybody help me with this? Thanks a lot in advance!

Best Regards,

Shi Jiahai
Department of Biological Sciences,
National University of Singapore
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