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import IsoSpecPy
from math import exp
from IsoSpecPy.Formulas import *
from IsoSpecPy.approximations import approximate_subisotopologues
test_on = horse_myoglobin
test_prob = 0.9999
print("Formula:", test_on, "Probability:", test_prob)
i = IsoSpecPy.Iso(test_on)
print ("From C++ code:", list(map(exp,i.getMarginalLogSizeEstimates(test_prob))))
symbols, _ = IsoSpecPy.ParseFormula(test_on)
dct = approximate_subisotopologues(test_on, test_prob)
print ("From Python: ", [dct[s] for s in symbols])
v = IsoSpecPy.IsoTotalProb(formula=test_on, prob_to_cover = test_prob, get_confs = True, get_minimal_pset = True)
acc = [set() for _ in range(v.dimNumber)]
for conf in v.confs:
for i in range(v.dimNumber):
acc[i].add(conf[i])
print ("Real:", list(map(len, acc)))
print (len(v), "total confs.")
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