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Hi Martin,
You could run the command line tool
phenix.b_factor_statistics model.pdb
to print information in standard output.
Or you can use a python script. I wrote a quick example (attached).
Run it like this:
python run_average_b.py model.pdb
Have a look at the cctbx documentation to see some cctbx example scripts:
http://cci.lbl.gov/docs/cctbx/
Let us know if you have other questions.
Best wishes,
Dorothee
On Tue, Jun 1, 2021 at 3:21 AM Martin Malý
Dear mailing list members,
I would like to calculate the mean ADP of a structure model (PDB) from a Python script using tools in CCTBX/PHENIX. I tried to find out how and dig it from Python source code but I have been unsuccessful yet. Please, how to do it (in Python)? Although It is quite easy to calculate it in on my own directly from PDB for isotropic ADPs, the situation can be a bit complicated for anisotropic ADPs...
Thank you. Best regards, Martin Mal -----
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