[phenixbb] map calculation
PAfonine at lbl.gov
Wed Aug 27 10:43:59 PDT 2008
To compute the map:
phenix.refine model.pdb data.mtz strategy=none main.number_of_macro_cycles=1
For more details, look "Electron density maps" section of phenix.refine
On 8/27/2008 9:53 AM, Chen Chen wrote:
> Dear all,
> I am having a question about map calcultation.
> I want to calculate a 2mFo-DFc map and a mFo-DFc map to 2.0 angstrom
> from xxx.pdb and yyy.mtz, and zzz.cif should be supplied.
> Unit cell dimension and symmetry information is in the mtz file.
> It seems that phenix.maps can do the job, but I did not find a good
> document on how to run it. In its help information, a parameter file is
> I tried do use parameter file for refinement, which has been
> successfully used for phenix.refine, and I ran the command
> phenix.maps --unused_ok yyy.mtz xxx.pdb refine.param
> but phenix.maps report the error
> Traceback (most recent call last):
> File "/home/chene/phenix-1.3b-rc6/mmtbx/mmtbx/command_line/maps.py",
> line 7, in <module>
> File "/home/chene/phenix-1.3b-rc6/mmtbx/mmtbx/maps.py", line 173, in run
> log = log)
> File "/home/chene/phenix-1.3b-rc6/mmtbx/mmtbx/maps.py", line 214, in
> self.data = utils.determine_data(
> AttributeError: 'module' object has no attribute 'determine_data'
> Does anyonw know what I should do to get the maps?
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