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| rdf_action = hoomd.write.CustomWriter(action=rdf_calc, trigger=log_trigger) |
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Right now the RDF writer triggers with the same frequency as the logger. Right now this is overkill because we presently only care about the last RDF. However, if we take the logic in 1-bead-spring-dpd of getting the first nonzero bin:
b = (rdf_data[:,1] !=0).argmax()
print("First nozero RDF value:", rdf_data[b])
we might consider using this in our stop criteria, in which case having logger- or gsd_logger triggers would be appropriate. Like if we make sure our energy is under the cutoff AND the closest interparticle spacing is greater than, say, 0.9.
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Hmm, we might use similar real-time-logging of energies for our stop criteria, rather than depending on reading in a text file. |
…en able to continue LJ system yet.
TODO: need to add some function documentation.
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Hey mister, you gotta clean up the function docstrings before you merge this. |
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Automate RDF calculation, output first nonzero bin.