I am operating with simple python condition aimed at filtering of the values > or equal to zero, and store filtered values in the list
# make a object contained all clusters
clustering = d.clusterer.clustering_dict[cut_off]
# list of ignored objects
banned_conf=[]
for clust in clustering:
clustStr = str(clustering.index(clust))
clustStr = int(clustStr) + 1
# get the value of energy for the clust
ener=clust[0].energy
# set up filter to ignore conformations with positive energies
if ener > 0:
print('Conformation in ' + str(clustStr) + ' cluster poses positive energy')
banned_conf.append(ener)
print('Nonsence: It is ignored!')
continue
elif ener == 0:
print('Conformation in ' + str(clustStr) + ' cluster poses ZERO energy')
banned_conf.append(ener)
print('Very rare case: it is ignored!')
continue
#else:
#print("Ain't no wrong conformations in " + str(clustStr) + " cluster")
How would it be possible to ignore all values > or = 0 within the same IF statement (without elif)? Which filtering would be better (with elif or in single IF statement)?
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