print A[0].energy
print B[0].energy
#rate_constants = reduce_rates(rate_constants, B, A=A)
print "computing rates from minima data"
T = .05
print "temperature", T
pele_rates = RateCalculation(db.transition_states(), A, B, T=T, use_fvib=True)
pele_rates._make_kmc_graph()
rates = pele_rates.rate_constants
weights = pele_rates._get_equilibrium_occupation_probabilities()
rate_norm = np.exp(-pele_rates.max_log_rate)
#Peq = pele_rates._get_equilibrium_occupation_probabilities()
print "reducing rates"
rate_constants = reduce_rates(rates, B, A=A)
print "max rate constant", max(rates.itervalues())
print "min rate constant", min(rates.itervalues())
if False:
print "determining optimal A and B states"
amin = sorted(A, key=lambda m:m.energy)[0]
bmin = sorted(B, key=lambda m:m.energy)[0]
