[cctbxbb] Asymmetric Unit with cctbx

[Philipp Heuser]

Dear all!

I am not sure if this is the correct place to ask beginner-questions, 
how to use cctbx, but I try anyway.

I would like to read in a mtz file,  and convert it to a density map, 
which I can modify in real space using the asymmetric unit, and 
afterwards I would like to convert my modified map back to an mtz file. 
Currently I am stuck at the point, where I want to reduce the map from 
the unit cell to the asymmetric unit.

    from iotbx import mtz
    from cctbx import miller


    mtz_filename="./some_mtz_file.mtz"

    mtz_file = mtz.object(mtz_filename)

    Miller_array = mtz_file.as_miller_arrays()

    NEW_ARRAY=Miller_array[0].phase_transfer(Miller_array[1], deg=True)

    #by the way: what can I do with the mandatory_factors flag?  Does  
grid_step=1 means  the grid as a 1A spacing?
    FFT_map = NEW_ARRAY.fft_map(grid_step=1)

    Real_map = FFT_map.real_map()


I would be happy, if anybody could give me some advice how to do that 
using the cctbx libaries!

Thanks in advance
Regards

Philipp

-- 

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Dr Philipp Heuser
Postdoctoral fellow

EMBL-Hamburg 
c/o Building 25A, DESY
Notkestrasse 85
22603 Hamburg

phone:   +49 40 89902 188
fax:     +49 40 89902 149
mail:    philipp.heuser at embl-hamburg.de


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