def get_contributions(ctc, dall, dctc, ltemp):
if ctc not in dctc.keys(): return None
# Only one conformer?
if len(dctc[ctc]._itcs) == 1:
itc, weight = dctc[ctc]._itcs[0]
dchi = {itc: [1.0 for T in ltemp]}
return dchi
# Get total partition function
V0, V1, PFN = dall["pfn"]["%s.msho" % ctc]
# Get ratios
dchi = {}
for itc, weight in dctc[ctc]._itcs:
# Get individual partition functions
try:
V0i, V1i, PFNi = dall["pfn"][PN.struckey(ctc, itc)]
# Calculate contribution
dE = (V1i - V1)
exp_arg = [-dE / pc.KB / T for T in ltemp]
ratio_pfn = [weight * pfi / pftot for pfi, pftot in zip(PFNi, PFN)]
chi_i = [
aa * fncs.exp128(bb) for aa, bb in zip(ratio_pfn, exp_arg)
]
dchi[itc] = np.array(chi_i)
except:
exception = Exc.LostConformer(Exception)
exception._var = PN.struckey(ctc, itc)
raise exception
# Return data
return dchi
def get_TSratios(ctc, itcs, V1TS, QTS, ltemp, dall):
'''
ratio = QTS(i)/QTS * exp(-dE(i) * beta)
'''
exception = Exc.LostConformer(Exception)
tst_ratios = {}
for itc, weight in itcs:
key = PN.struckey(ctc, itc)
if key not in dall["pfn"].keys():
exception._var = key
raise exception
V0_i, V1_i, Q_i = dall["pfn"][key]
ratio = [0.0 for T in ltemp]
dE = (V1_i - V1TS)
for idx, T in enumerate(ltemp):
ratio[idx] = weight * Q_i[idx] / QTS[idx] * np.exp(-dE / KB / T)
tst_ratios[itc] = ratio
# get individual data
return tst_ratios