Closed paobtorres closed 2 months ago
@pm-blanco I finished with all the changes related to the radius. I run a simulation on test mode an the plots looks much much better. Also, I already merge this branch with the lastest changes from Seba PR. I think the only thing missing is the AA net charge that I didn't have the time to check (maybe tomorrow morning if you don't do it first).
PS: Related to the CI failed test, I don't understand why it fails on cph_ideal_tests.py
because in the two previous commits the CI test was passed succesfully.
I created the PR but there are a few points to discuss before the merge:
test
andshort-run
mode). Also I get the warning the I'm overwritting the sigma of a previous defined aminoacid I checked a few but It seems to be ok.globular_protein.py
I added to the time_series output the charge of each aminoacid but I'm not sure how is the correct way. Currently:for label in net_charge_amino_save.keys (): charge_amino = sum(net_charge_amino_save[label]) time_series[label].append(charge_amino)
I'm not sure if it should be sum or mean, I tried both but non of them seem to be correct. -While doing this I notice that Incharge_dict ['residues']
there were severalCA
that had 1 positive charge. I don't know why and if it only happens in the proteins.create_paper_data.py
its working for the protein If you would like to checktestsuite\globular_protein_tests.py
Its also working but I would like to fix the bugs that I mentioned before uploading the test data