return dG0_r_prime
if __name__ == "__main__":
from pygibbs.groups import GroupContribution
db_public = SqliteDatabase('../data/public_data.sqlite')
db_gibbs = SqliteDatabase('../res/gibbs.sqlite')
alberty = PsuedoisomerTableThermodynamics.FromDatabase(\
db_public, 'alberty_pseudoisomers', name='alberty')
pgc = GroupContribution(db=db_gibbs, transformed=False)
pgc.init()
pgc.name = "PGC"
merged = BinaryThermodynamics(alberty, pgc)
S = np.matrix([[-1, 1, 0, 0, 0, 0, 0, 0, 0],
[ 0, -1, -1, 1, 0, 0, -1, 1, 1],
[ 0, 0, 0, -1, 1, 1, 0, 0, 0],
[ 0, -1, -1, 0, 1, 1, -1, 1, 1]]).T
cids = [311, 158, 10, 566, 24, 36, 2, 8, 9]
print alberty.GetTransformedFormationEnergies(cids)
print alberty.GetTransfromedReactionEnergies(S, cids)
print pgc.GetTransfromedReactionEnergies(S, cids)
dG0_r_primes = merged.GetTransfromedReactionEnergies(S, cids)
print dG0_r_primes
