Ahh, that is really puzzling. I’m just re-reading your previous message, I see that that is mentioned already, apologies for not catching that.
I am perplexed too, as there’s nothing in the process of symmetry expansion that I can think of that would change the sign…
And, the resolution change in the two previous datasets seems significant enough that I’d be surprised if there is a bug in the script that was non-systematic (e.g. if, somehow, it was getting the sign wrong on a per-particle basis or something…). I’ll see if our team has any insights in this. Thanks again for these very helpful experiments
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Hi @mmclean,
Using Ewald sphere correction, both subparticles improve with the same sign adjustment (both EW+), not inverted as I see with the script.
Cheers
Oli
