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reduce lDDT memory peaks
lDDT computes all vs all pairwise distances within individual chains, as well as between pairs of chains. A chain of 5000 residues is already considered long and leads to around 40000 atom positions. scipy cdist strictly operates on doubles (64bit floats). In case of 40000 positions, it needs around 12GB to hold all pairwise distances. The new implementation uses a fallback for every cdist call above 20000 positions. cdist is called blockwise and stores the 64 bit results for each block in a 32bit result matrix, halving the memory requirements.
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