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vuqv / entanglement_analysis

script to analyze entanglement in protein structure
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Working with a large number of PDB file #1

Closed vuqv closed 1 month ago

vuqv commented 3 months ago

Sometime we need to analyze entanglement for some database, which contains a large number of PDB structures, each structure has different number of residues, then residues indices ....

Everytime Julia starts to launch program with takes about 5s.

This can be optimize by reading coordinate of all structures (can be done by Python or Julia), then save into NPZ file using NPZ library.

Gaussian linking number calculation will only load the npz file and loop through it. This will be faster than reload the program on new PDB file.

Todo this, main program should turn into function and just call the calculation on array of coordinate

vuqv commented 3 months ago

function worked! check out for commit #6f64db9