def try_class():
wa = Dodecahedron(folder="dodecahedron")
classi = Classification(wa).group_by_aadd_and_aad(nozeros=False)
hr = HandleResults(0, 30026, wa)
smdip = hr.get_small_dipole_moment_estimates()
#print smdip
print classi[6].keys()
count = 0
for i in classi[6][6]:
if i in smdip:
energy = hr.read_energy(i)
count += 1
if energy != None:
print "Geometry %i has 0 add and a small dipole moment (Energy %f eV)" % (i, energy)
else:
print "Geometry %i has 0 add and a small dipole moment" % i
print "Count: %i vs %i" % (count, len(classi[6][6]))
def calculate_small_dm():
wa = Dodecahedron(folder="dodecahedron")
hr = HandleResults(0, 30026, wa)
numbers = hr.get_small_dipole_moment_estimates(limit=0.7)
from run_energy_2 import EnergyCalculations
EnergyCalculations(folder="dodecahedron", number_of_results=30026, calculated_numbers=numbers).run()