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CCTBX Conversion: Transformation/F-calc function #233

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stephaniewankowicz opened this issue Jul 17, 2022 · 0 comments
Open

CCTBX Conversion: Transformation/F-calc function #233

stephaniewankowicz opened this issue Jul 17, 2022 · 0 comments
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CCTBX enhancement New feature or request

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stephaniewankowicz commented Jul 17, 2022

Change the functions in the transformer.py file.
The functions here are essentially f-calc. Throughout the qFit code, we take our sampled conformers and convert them to density to do our optimization functions.

The input to these functions will be arrays or 'conformer' objects that will contain coordinates, b-factors, and occupancy.

The output of this function will need to include the ability to get the array only values of the density which will be fed into the QP/MIQP step.

On top of changing the functions within transformer.py, the following functions in qfit.py will need to be altered with the new required input/output:

_update_transformer
_subtract_transformer
_convert
write_maps

@stephaniewankowicz stephaniewankowicz added enhancement New feature or request CCTBX labels Jul 17, 2022
natechols added a commit to natechols/qfit-3.0 that referenced this issue Jan 16, 2024
natechols added a commit to natechols/qfit-3.0 that referenced this issue Jan 28, 2024
natechols added a commit to natechols/qfit-3.0 that referenced this issue Jan 28, 2024
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