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Couple of mysterious things. https://github.com/rafael-fuente/Diffraction-Simulations--Angular-Spectrum-Method/blob/main/diffractsim/polychromatic_simulator.py in line 170 and 171, same thing is done twice, once inside the loop which computes XYZ, and then a final extra time afterwards. Possibly a bug? It seems to me that it would add a unnecessary extra color contribution from whatever remains in the XYZ array.
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