def __init__(self, name, DGf, A, B, C, D, Ho, So):
self.name = name
self.DGf = DGf
self.A = A
self.B = B
self.C = C
self.D = D
self.Ho = Ho
self.So = So
self.parsed = atomparser.parseformula(name)
#!/usr/bin/env python import atomparser import numpy from functools import reduce compounds = ['MgO', 'Al2O3', 'H2O', 'Mg(OH)2', 'Al(OH)3'] parsedcompounds = [atomparser.parseformula(f) for f in compounds] commonelements = reduce(set.union, (set(g.distinctelements()) for g in parsedcompounds)) S = numpy.array([g.counts(commonelements) for g in parsedcompounds]).T print(compounds) print(commonelements) print(S)