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JudeWells / chainsaw

MIT License
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Fully vectorised distance calculation #13

Closed alex-hh closed 1 year ago

alex-hh commented 1 year ago

Further significant speedup to distance calculation by making it fully vectorised.

N.B. currently errors in getting CA coordinates from residues are not handled in the new implementation. The original version had a try: except: clause which set distance to 20.0 if there was any error in extracting coordinates.

If this is important we should probably try to implement a vectorisable way of handling this issue (e.g. via masking). Do you have examples where this occurs or have an idea or when it would occur?

alex-hh commented 1 year ago

Saw this was actually already implemented in mod_ss, sorry!