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Figure 1
Flowchart illustrating how pyDiSCaMB enables atomic model refinement in Phenix by serving as an interface layer between cctbx and DiSCaMB. pyDiSCaMB takes model information from cctbx and translates it into a format suitable for DiSCaMB. The model information is used by DiSCaMB to perform atom type assignment, and it then computes structure factors and necessary derivatives with respect to atomic model parameters using either IAM or TAAM. These calculated values are returned to cctbx through pyDiSCaMB and used for refinement of the atomic model.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 59| Part 2| April 2026| Pages 662-672
https://doi.org/10.1107/S1600576726000828
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