Hi Chen,

the crash is not good, I will fix it - it is definitely a bug specific to twin-refinement (since I know we have a test that runs refinement without using test reflections but using different target).

The maps we are typically look at are 2mFo-DFc and mFo-DFc. It is essential that the coefficients m and D are estimated using proper unbiased test reflections.

So, following Peter's suggestion: the best fix for you now is to use free-R set of reflections in refinement.

Pavel.


On 12/23/10 10:06 AM, [email protected] wrote:
Dear Phenixers,
I have a low resolution twinned data, for which I disabled cross validation in refinement. The refinement worked and exported the refined coordinates. However, the phs files for maps are empty and there were such errors as below. It seems the free set is required for maps.
I wonder how to fix this problem?
Thanks
Chen

Traceback (most recent call last):
  File "/home/chene/phenix-1.6.4-486/phenix/phenix/command_line/refine.py", line 11, in <module>
    command_line.run(command_name="phenix.refine", args=sys.argv[1:])
  File "/home/chene/phenix-1.6.4-486/phenix/phenix/refinement/command_line.py", line 103, in run
    map_manger.write_files()
  File "/home/chene/phenix-1.6.4-486/phenix/phenix/refinement/driver.py", line 1281, in write_files
    fmodel = self.refine_object.fmodels.fmodel_xray(), params = mtz_mc)
  File "/home/chene/phenix-1.6.4-486/cctbx_project/mmtbx/maps/__init__.py", line 290, in map_coefficients_from_fmodel
    centrics_pre_scale = params.centrics_pre_scale)
  File "/home/chene/phenix-1.6.4-486/cctbx_project/mmtbx/twinning/twin_f_model.py", line 1780, in map_coefficients
    w2                = w2)
  File "/home/chene/phenix-1.6.4-486/cctbx_project/mmtbx/twinning/twin_f_model.py", line 1695, in map_coefficients
    sigmaa_object = self.sigmaa_object( detwinned_data=dt_f_obs,f_model_data=tmp_f_model, tmp_free=tmp_free,forced_update=True)
  File "/home/chene/phenix-1.6.4-486/cctbx_project/mmtbx/twinning/twin_f_model.py", line 1504, in sigmaa_object
    kernel_width_free_reflections=200,
  File "/home/chene/phenix-1.6.4-486/cctbx_project/mmtbx/scaling/sigmaa_estimation.py", line 131, in __init__
    raise RuntimeError("No free reflections.")
RuntimeError: No free reflections.


Chen Chen, PhD, Research Associate
Center for Advanced Research in Biotechnology (CARB),
University of Maryland Biotechnology Institute (UMBI),
9600 Gudelsky Drive, Rockville, MD 20850
240-314-6122

_______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb